Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:03 UTC
Update Date2023-02-21 17:22:54 UTC
HMDB IDHMDB0032976
Secondary Accession Numbers
  • HMDB32976
Metabolite Identification
Common Name4,5-Dimethylthiazole
Description4,5-Dimethylthiazole belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 4,5-Dimethylthiazole is a boiled shrimp, fishy, and green tasting compound. Based on a literature review very few articles have been published on 4,5-Dimethylthiazole.
Structure
Data?1677000174
Synonyms
ValueSource
(Trichloromethyl)-phosphonous dichlorideHMDB
4,5-Dimethyl-1,3-thiazoleHMDB
4,5-Dimethyl-thiazoleHMDB
FEMA 3274HMDB
Chemical FormulaC5H7NS
Average Molecular Weight113.181
Monoisotopic Molecular Weight113.029919919
IUPAC Name4,5-dimethyl-1,3-thiazole
Traditional Namethiazole, 4,5-dimethyl-
CAS Registry Number3581-91-7
SMILES
CC1=C(C)N=CS1
InChI Identifier
InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3
InChI KeyUWSONZCNXUSTKW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 4,5-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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point83 - 84 °CNot Available
Boiling Point157.00 to 159.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1750 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.184 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.01 g/LALOGPS
logP1.43ALOGPS
logP1.41ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)3.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.91 m³·mol⁻¹ChemAxon
Polarizability12.07 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]+118.71231661259
DarkChem[M-H]-113.18831661259
DeepCCS[M+H]+129.17730932474
DeepCCS[M-H]-127.16930932474
DeepCCS[M-2H]-162.76830932474
DeepCCS[M+Na]+137.29430932474
AllCCS[M+H]+120.332859911
AllCCS[M+H-H2O]+115.532859911
AllCCS[M+NH4]+124.932859911
AllCCS[M+Na]+126.232859911
AllCCS[M-H]-122.932859911
AllCCS[M+Na-2H]-126.032859911
AllCCS[M+HCOO]-129.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,5-DimethylthiazoleCC1=C(C)N=CS11343.5Standard polar33892256
4,5-DimethylthiazoleCC1=C(C)N=CS1886.4Standard non polar33892256
4,5-DimethylthiazoleCC1=C(C)N=CS1934.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4,5-Dimethylthiazole EI-B (Non-derivatized)splash10-03k9-9400000000-1ed8f999cd57b2b2ac692017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4,5-Dimethylthiazole EI-B (Non-derivatized)splash10-03ki-9300000000-97ca8c5b32b3ad56541b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4,5-Dimethylthiazole EI-B (Non-derivatized)splash10-03k9-9400000000-1ed8f999cd57b2b2ac692018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4,5-Dimethylthiazole EI-B (Non-derivatized)splash10-03ki-9300000000-97ca8c5b32b3ad56541b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dimethylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9600000000-646c583a67f222455e2a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-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 - 4,5-Dimethylthiazole 10V, Positive-QTOFsplash10-03di-0900000000-4ac679eb0fbd51486e132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethylthiazole 20V, Positive-QTOFsplash10-03di-1900000000-d76d675aa624450ae71d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethylthiazole 40V, Positive-QTOFsplash10-0udi-9000000000-f6533cd11954d38ff8d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethylthiazole 10V, Negative-QTOFsplash10-03di-2900000000-faac2166ab9c654502c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethylthiazole 20V, Negative-QTOFsplash10-03dr-9400000000-5e1e337cc36bebccd2482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethylthiazole 40V, Negative-QTOFsplash10-0udi-9000000000-ff6477e76678826353a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethylthiazole 10V, Positive-QTOFsplash10-03di-0900000000-0c21fda6820b218e2c582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethylthiazole 20V, Positive-QTOFsplash10-0nmi-9400000000-95de0d8b75052d25058e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethylthiazole 40V, Positive-QTOFsplash10-0udi-9000000000-5fbf183b62e7383fc78c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethylthiazole 10V, Negative-QTOFsplash10-0bt9-9600000000-29afa03100fa92510b0f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethylthiazole 20V, Negative-QTOFsplash10-0bt9-9500000000-c1fc8ba3f1066f1531cf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethylthiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB010963
KNApSAcK IDNot Available
Chemspider ID56286
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62510
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028001
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.. .