2,5-DIMETHYLTHIAZOLE (CHEM005461)

Record Information
Version1.0
Creation Date2016-05-19 02:02:29 UTC
Update Date2026-08-23 01:25:21 UTC
Accession NumberCHEM005461
Identification
Common Name2,5-DIMETHYLTHIAZOLE
ClassSmall Molecule
Description
2,5-Dimethylthiazole is found in cereals and cereal products. 2,5-Dimethylthiazole is organoleptic agent. 2,5-Dimethylthiazole is a food flavour/aroma component. 2,5-Dimethylthiazole is reported in roasted peanuts and roasted sesame seeds together with isomers.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,5-Dimethyl-1,3-thiazoleHMDB
2,5-Dimethyl-thiazoleHMDB
Chemical FormulaC5H7NS
Average Molecular Mass113.181 g/mol
Monoisotopic Mass113.030 g/mol
CAS Registry Number4175-66-0
IUPAC Name2,5-dimethyl-1,3-thiazole
Traditional Name2,5-dimethyl-1,3-thiazole
SMILESCC1=CN=C(C)S1
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.97 g/LALOGPS
logP1.43ALOGPS
logP1.4ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)4.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.76 m³·mol⁻¹ChemAxon
Polarizability12.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0032975
FooDB IDFDB010962
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID70232
ChEBI IDNot Available
PubChem Compound ID77837
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.