Record Information
Version1.0
Creation date2010-04-08 22:09:23 UTC
Update date2019-11-26 03:04:23 UTC
Primary IDFDB010961
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,4-Dimethylthiazole
Description2,4-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 strong basic compound (based on its pKa). 2,4-Dimethylthiazole is a barley, beefy, and coffee tasting compound. 2,4-Dimethylthiazole has been detected, but not quantified in, tea. This could make 2,4-dimethylthiazole a potential biomarker for the consumption of these foods.
CAS Number541-58-2
Structure
Thumb
Synonyms
SynonymSource
2, 4-DimethylthiazoleHMDB
2,4-Dimethyl-thiazoleHMDB
2,4-MethylthiazoleHMDB
2,4-Dimethyl-1,3-thiazolebiospider
Thiazole, 2,4-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility2.1 g/LALOGPS
logP1.69ALOGPS
logP0.89ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)3.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.3 m³·mol⁻¹ChemAxon
Polarizability12.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H7NS
IUPAC name2,4-dimethyl-1,3-thiazole
InChI IdentifierInChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3
InChI KeyOBSLLHNATPQFMJ-UHFFFAOYSA-N
Isomeric SMILESCC1=NC(C)=CS1
Average Molecular Weight113.181
Monoisotopic Molecular Weight113.029919919
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4-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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.06%; H 6.23%; N 12.38%; S 28.33%DFC
Melting PointNot Available
Boiling PointBp50 70-73°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa 3.92 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd154 1.51DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03k9-9300000000-65fcb76464c8abe10e62JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9200000000-a18ed77efb966501e17aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03k9-9300000000-65fcb76464c8abe10e62JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9200000000-a18ed77efb966501e17aJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-8900000000-de813c920ea161ea4718JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-dd60cba154fc65e896b5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-b0e8f4b655c19a80c245JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014m-9000000000-264904f6c6218fa3b79bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-b15883242d949ee35ffcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-00482ad093e0a571f7f0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-bbf34c9ae37002d0cb5dJSpectraViewer
ChemSpider ID10470
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10934
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32974
CRC / DFC (Dictionary of Food Compounds) IDFWX44-Z:FWX44-Z
EAFUS IDNot Available
Dr. Duke ID2,4-DIMETHYL-THIAZOLE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID541-58-2
GoodScent IDrw1040101
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
rubber
  1. 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
mold
  1. 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
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tea
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
beefy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
barley
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).