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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 IDHMDB0032974
Secondary Accession Numbers
  • HMDB32974
Metabolite Identification
Common 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 barley, beefy, and coffee tasting compound. 2,4-Dimethylthiazole has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2,4-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Dimethylthiazole.
Structure
Data?1677000174
Synonyms
ValueSource
2, 4-DimethylthiazoleHMDB
2,4-Dimethyl-thiazoleHMDB
2,4-MethylthiazoleHMDB
Chemical FormulaC5H7NS
Average Molecular Weight113.181
Monoisotopic Molecular Weight113.029919919
IUPAC Name2,4-dimethyl-1,3-thiazole
Traditional Name2,4-dimethylthiazole
CAS Registry Number541-58-2
SMILES
CC1=NC(C)=CS1
InChI Identifier
InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3
InChI KeyOBSLLHNATPQFMJ-UHFFFAOYSA-N
Chemical Taxonomy
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
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 Point145.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1750 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.361 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+119.49831661259
DarkChem[M-H]-115.73531661259
DeepCCS[M+H]+126.43730932474
DeepCCS[M-H]-124.53230932474
DeepCCS[M-2H]-160.27430932474
DeepCCS[M+Na]+134.82630932474
AllCCS[M+H]+121.132859911
AllCCS[M+H-H2O]+116.332859911
AllCCS[M+NH4]+125.632859911
AllCCS[M+Na]+126.932859911
AllCCS[M-H]-123.632859911
AllCCS[M+Na-2H]-126.832859911
AllCCS[M+HCOO]-130.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DimethylthiazoleCC1=NC(C)=CS11282.9Standard polar33892256
2,4-DimethylthiazoleCC1=NC(C)=CS1868.4Standard non polar33892256
2,4-DimethylthiazoleCC1=NC(C)=CS1889.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,4-Dimethylthiazole EI-B (Non-derivatized)splash10-03k9-9300000000-65fcb76464c8abe10e622017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,4-Dimethylthiazole EI-B (Non-derivatized)splash10-00di-9200000000-a18ed77efb966501e17a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,4-Dimethylthiazole EI-B (Non-derivatized)splash10-03k9-9300000000-65fcb76464c8abe10e622018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,4-Dimethylthiazole EI-B (Non-derivatized)splash10-00di-9200000000-a18ed77efb966501e17a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-8900000000-de813c920ea161ea47182017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiazole 10V, Positive-QTOFsplash10-03di-0900000000-dd60cba154fc65e896b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiazole 20V, Positive-QTOFsplash10-03di-1900000000-b0e8f4b655c19a80c2452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiazole 40V, Positive-QTOFsplash10-014m-9000000000-264904f6c6218fa3b79b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiazole 10V, Negative-QTOFsplash10-03di-0900000000-b15883242d949ee35ffc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiazole 20V, Negative-QTOFsplash10-03di-1900000000-00482ad093e0a571f7f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiazole 40V, Negative-QTOFsplash10-00di-9000000000-bbf34c9ae37002d0cb5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiazole 10V, Positive-QTOFsplash10-03di-1900000000-f451d9df11266a81ac172021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiazole 20V, Positive-QTOFsplash10-03k9-9400000000-14823c653bd989699e4d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiazole 40V, Positive-QTOFsplash10-00di-9000000000-ac1e302d72a595ef77402021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiazole 10V, Negative-QTOFsplash10-03di-8900000000-9dbe541bf7b4236dac0b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiazole 20V, Negative-QTOFsplash10-02ml-9300000000-dcd6c42d53e8bccd54232021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiazole 40V, Negative-QTOFsplash10-00di-9000000000-175ae77cc15950a2bac62021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB010961
KNApSAcK IDNot Available
Chemspider ID10470
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10934
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040101
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.. .