2,4,5-TRIMETHYLTHIAZOLE (CHEM007760)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:29:57 UTC
Update Date2016-11-09 01:13:40 UTC
Accession NumberCHEM007760
Identification
Common Name2,4,5-TRIMETHYLTHIAZOLE
ClassSmall Molecule
DescriptionA 1,3-thiazole that is thiazole in which all three hydrogens are replaced by methyl groups. A Maillard reaction product, it is a flavour component in many cooked foods, including cooked meats and potatoes.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,4,5-Trimethyl-1,3-thiazoleHMDB
2,4,5-Trimethyl-thiazoleHMDB
2,4,5-TrimethylthiazoleHMDB
FEMA 3325HMDB
Thiazole, 2,4,5-trimethyl- (8ci)(9ci)HMDB
Trimethyl-thiazoleHMDB
TrimethylthiazoleChEBI
Chemical FormulaC6H9NS
Average Molecular Mass127.207 g/mol
Monoisotopic Mass127.046 g/mol
CAS Registry Number13623-11-5
IUPAC Nametrimethyl-1,3-thiazole
Traditional Nametrimethyl-1,3-thiazole
SMILESCC1=NC(C)=C(C)S1
InChI IdentifierInChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3
InChI KeyBAMPVSWRQZNDQC-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility1.15 g/LALOGPS
logP1.99ALOGPS
logP1.53ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)3.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.35 m³·mol⁻¹ChemAxon
Polarizability14.3 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004r-9300000000-4d825c6d47604fba88c1Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-009i-9300000000-76930d8da38382ad241bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004r-9300000000-4d825c6d47604fba88c1Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-009i-9300000000-76930d8da38382ad241bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-4900000000-efa9492837bf0626a502Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-28644261ac13aae1417cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-59ac5f1ecd35730525c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w29-9300000000-2c102eb60bfbdde7c1edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-7900000000-e4ce64b3c1edd3402547Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-edddd896c2e7f693a2e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9000000000-9a3237dcebf26b04d607Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-4875f82d6a9de98d76f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9100000000-ea437ae71f6edcf578c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-b5bd9ef71e1dafac8b06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-a75698757e1c18b76501Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-659c2be7cfd011ab7bd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9000000000-17c725c1dfe8d78e645dSpectrum
MSMass Spectrum (Electron Ionization)splash10-00bi-9200000000-ac93522d43a61210e83cSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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
DrugBank IDNot Available
HMDB IDHMDB0033155
FooDB IDFDB011160
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55558
ChEBI ID78738
PubChem Compound ID61653
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10563879
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10749212
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=10978280
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=11287957
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=15530424
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21536621
7. Yabuki M, Scott DJ, Briand L, Taylor AJ: Dynamics of odorant binding to thin aqueous films of rat-OBP3. Chem Senses. 2011 Sep;36(7):659-71. doi: 10.1093/chemse/bjr037. Epub 2011 May 2.
8. Cho MK, Kim SG: Induction of class alpha glutathione S-transferases by 4-methylthiazole in the rat liver: role of oxidative stress. Toxicol Lett. 2000 May 19;115(2):107-15.
9. Cho MK, Kim SG: Enhanced expression of rat hepatic microsomal epoxide hydrolase by methylthiazole in conjunction with liver injury. Toxicology. 2000 May 5;146(2-3):111-22.
10. Xi J, Huang TC, Ho CT: Characterization of volatile compounds from the reaction of 3-hydroxy-2-butanone and ammonium sulfide model system. J Agric Food Chem. 1999 Jan;47(1):245-8.
11. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.