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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:02 UTC
Update Date2023-02-21 17:22:54 UTC
HMDB IDHMDB0032975
Secondary Accession Numbers
  • HMDB32975
Metabolite Identification
Common Name2,5-Dimethylthiazole
Description2,5-Dimethylthiazole belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only. 2,5-Dimethylthiazole is a nutty and roasted tasting compound. 2,5-Dimethylthiazole has been detected, but not quantified in, several different foods, such as cereals and cereal products, breakfast cereal, red tea, herbal tea, and teas (Camellia sinensis). This could make 2,5-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Dimethylthiazole.
Structure
Data?1677000174
Synonyms
ValueSource
2,5-Dimethyl-1,3-thiazoleHMDB
2,5-Dimethyl-thiazoleHMDB
Chemical FormulaC5H7NS
Average Molecular Weight113.181
Monoisotopic Molecular Weight113.029919919
IUPAC Name2,5-dimethyl-1,3-thiazole
Traditional Name2,5-dimethyl-1,3-thiazole
CAS Registry Number4175-66-0
SMILES
CC1=CN=C(C)S1
InChI Identifier
InChI=1S/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3
InChI KeyWVUHHPQQQLBMOE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,5-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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point69.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point152.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.918 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010962
KNApSAcK IDNot Available
Chemspider ID70232
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77837
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1426801
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .