Showing Compound 2-Ethyl-4,5-dimethylthiazole (FDB019755)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:34 UTC

Update date

2019-11-26 03:17:49 UTC

Primary ID

FDB019755

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Ethyl-4,5-dimethylthiazole

Description

2-Ethyl-4,5-dimethylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2-Ethyl-4,5-dimethylthiazole is a burnt, cocoa, and hazelnut tasting compound. 2-Ethyl-4,5-dimethylthiazole has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-ethyl-4,5-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethyl-4,5-dimethylthiazole.

CAS Number

873-64-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Ethyl-4,5-dimethyl-1,3-thiazole	HMDB
2-Ethyl-4,5-dimethylthiazole	biospider
4,5-Dimethyl-2-ethylthiazole	HMDB
9-Aminoacridine HCL H2O	HMDB
9-Aminoacridine HCl H2O	biospider
9-Aminoacridine hydrochloride hydrate	HMDB
9-Aminoacridine hydrochloride monohydrate	HMDB
9-Aminoacridine, monohydrochloride, monohydrate	HMDB
Acridin-9-amine hydrochloride hydrate	HMDB
acridin-9-amine hydrochloride hydrate	biospider

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.63 g/L	ALOGPS
logP	2.8	ALOGPS
logP	2.23	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	3.87	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	1	ChemAxon
Refractivity	39.98 m³·mol⁻¹	ChemAxon
Polarizability	16.28 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

C7H11NS

IUPAC name

2-ethyl-4,5-dimethyl-1,3-thiazole

InChI Identifier

InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3

InChI Key

BVOKJOZBJOWZNJ-UHFFFAOYSA-N

Isomeric SMILES

CCC1=NC(C)=C(C)S1

Average Molecular Weight

141.234

Monoisotopic Molecular Weight

141.061220047

Classification

Description

Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4,5-trisubstituted thiazoles

Alternative Parents

Substituents

2,4,5-trisubstituted 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

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Coffea

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 185°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 59.53%; H 7.85%; N 9.92%; S 22.70%	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-Ethyl-4,5-dimethylthiazole, non-derivatized, GC-MS Spectrum	splash10-000f-9600000000-2cc713210b2f7fc89570	Spectrum
GC-MS	2-Ethyl-4,5-dimethylthiazole, non-derivatized, GC-MS Spectrum	splash10-000f-9600000000-2cc713210b2f7fc89570	Spectrum
Predicted GC-MS	2-Ethyl-4,5-dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-3900000000-65120fb4f1fab0db1169	Spectrum
Predicted GC-MS	2-Ethyl-4,5-dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Ethyl-4,5-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	splash10-0006-0900000000-7af8cba47a9a40470a25	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-ec7e078d87121232979e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9200000000-514a63017a2a2b7b078d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-7900000000-962953293f2ac2af4bba	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-2a306b65330dbd7cb16e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0g59-9000000000-1a2ea27bd484ebb4e369	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-bdc3e49c65a1a16a4c75	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2900000000-37a0d47a478a4b9c83b0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kai-9100000000-78a4f13e1f5f7d297340	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-fec4dfa34a1da2f6c6b3	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9300000000-6d17de22f5600e397897	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9000000000-1ebc42d0602b1a891d36	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

456107

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

522877

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40068

CRC / DFC (Dictionary of Food Compounds) ID

MCQ28-D:MCR44-K

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1576961

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
burnt	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hazelnut	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.