Showing Compound 2,4-Dimethylthiazole (FDB010961)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:23 UTC

Update date

2019-11-26 03:04:23 UTC

Primary ID

FDB010961

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,4-Dimethylthiazole

Description

2,4-Dimethylthiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. 2,4-Dimethylthiazole is a barley, beefy, and coffee tasting compound. 2,4-Dimethylthiazole has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2,4-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Dimethylthiazole.

CAS Number

541-58-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.1 g/L	ALOGPS
logP	1.69	ALOGPS
logP	0.89	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	3.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	30.3 m³·mol⁻¹	ChemAxon
Polarizability	12.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H7NS

IUPAC name

2,4-dimethyl-1,3-thiazole

InChI Identifier

InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3

InChI Key

OBSLLHNATPQFMJ-UHFFFAOYSA-N

Isomeric SMILES

CC1=NC(C)=CS1

Average Molecular Weight

113.181

Monoisotopic Molecular Weight

113.029919919

Classification

Description

Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp50 70-73°	DFC
Charge	Not Available
Density	d154 1.51	DFC
Experimental logP	Not Available
Experimental pKa	pKa 3.92 (25°)	DFC
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 53.06%; H 6.23%; N 12.38%; S 28.33%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2,4-Dimethylthiazole, non-derivatized, GC-MS Spectrum	splash10-03k9-9300000000-65fcb76464c8abe10e62	Spectrum
GC-MS	2,4-Dimethylthiazole, non-derivatized, GC-MS Spectrum	splash10-00di-9200000000-a18ed77efb966501e17a	Spectrum
GC-MS	2,4-Dimethylthiazole, non-derivatized, GC-MS Spectrum	splash10-03k9-9300000000-65fcb76464c8abe10e62	Spectrum
GC-MS	2,4-Dimethylthiazole, non-derivatized, GC-MS Spectrum	splash10-00di-9200000000-a18ed77efb966501e17a	Spectrum
Predicted GC-MS	2,4-Dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-8900000000-de813c920ea161ea4718	Spectrum
Predicted GC-MS	2,4-Dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-dd60cba154fc65e896b5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1900000000-b0e8f4b655c19a80c245	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014m-9000000000-264904f6c6218fa3b79b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-b15883242d949ee35ffc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-00482ad093e0a571f7f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-bbf34c9ae37002d0cb5d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-f451d9df11266a81ac17	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-9400000000-14823c653bd989699e4d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-ac1e302d72a595ef7740	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-8900000000-9dbe541bf7b4236dac0b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02ml-9300000000-dcd6c42d53e8bccd5423	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-175ae77cc15950a2bac6	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10470

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10934

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32974

CRC / DFC (Dictionary of Food Compounds) ID

FWX44-Z:FWX44-Z

EAFUS ID

Not Available

Dr. Duke ID

2,4-DIMETHYL-THIAZOLE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

541-58-2

GoodScent ID

rw1040101

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
barley	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
beefy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mold	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rubber	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
tea	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.