Showing Compound Card for 2,4,5-Trimethylthiazole (CDB005391)

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Record Information
Version1.0
Created at2020-04-27 16:15:54 UTC
Updated at2021-01-04 20:37:42 UTC
CannabisDB IDCDB005391
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,4,5-Trimethylthiazole
Description2,4,5-Trimethylthiazole or trimethylthiazole, also known as FEMA 3325, 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. Trimethylthiazole is a strong base and a colorless to amber clear liquid. Trimethylthiazole has musty, nutty, vegetable, cocoa, hazelnut, chocolate, and coffee odor and nutty, cocoa, green vegetable, roasted earthy taste. Trimethylthiazole is found in highest concentrations in kohlrabis and detected in roasted beef, roasted chicken, roasted lamb, roasted pork, cooked potato, shellfish, coffee and coffee products, mung beans, soybeans, and tea leaf ( Ref:DOI ). This could make trimethylthiazole a potential biomarker for the consumption of these foods. 2,4,5-Trimethylthiazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
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 Weight127.21
Monoisotopic Molecular Weight127.0456
IUPAC Nametrimethyl-1,3-thiazole
Traditional Nametrimethyl-1,3-thiazole
CAS Registry Number13623-11-5
SMILES
CC1=NC(C)=C(C)S1
InChI Identifier
InChI=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
Ontology
Disposition

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Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00bi-9200000000-ac93522d43a61210e83c2015-03-01View Spectrum
GC-MS2,4,5-Trimethylthiazole, non-derivatized, GC-MS Spectrumsplash10-004r-9300000000-4d825c6d47604fba88c1Spectrum
GC-MS2,4,5-Trimethylthiazole, non-derivatized, GC-MS Spectrumsplash10-009i-9300000000-76930d8da38382ad241bSpectrum
GC-MS2,4,5-Trimethylthiazole, non-derivatized, GC-MS Spectrumsplash10-004r-9300000000-4d825c6d47604fba88c1Spectrum
GC-MS2,4,5-Trimethylthiazole, non-derivatized, GC-MS Spectrumsplash10-009i-9300000000-76930d8da38382ad241bSpectrum
Predicted GC-MS2,4,5-Trimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-4900000000-efa9492837bf0626a502Spectrum
Predicted GC-MS2,4,5-Trimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-28644261ac13aae1417c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-59ac5f1ecd35730525c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w29-9300000000-2c102eb60bfbdde7c1ed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-7900000000-e4ce64b3c1edd34025472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-edddd896c2e7f693a2e12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9000000000-9a3237dcebf26b04d6072016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-4875f82d6a9de98d76f92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9100000000-ea437ae71f6edcf578c52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-b5bd9ef71e1dafac8b062021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-a75698757e1c18b765012021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-659c2be7cfd011ab7bd82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9000000000-17c725c1dfe8d78e645d2021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 22.53 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0033155
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011160
KNApSAcK IDNot Available
Chemspider ID55558
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61653
PDB IDNot Available
ChEBI ID78738
References
General ReferencesNot Available