Record Information
Version1.0
Creation date2010-04-08 22:09:28 UTC
Update date2019-11-26 03:04:35 UTC
Primary IDFDB011116
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methylthiazole
Description4-Methylthiazole belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 4-Methylthiazole is a green, nutty, and roasted meat tasting compound. 4-Methylthiazole has been detected, but not quantified in, several different foods, such as coffee and coffee products, asparagus (Asparagus officinalis), robusta coffees (Coffea canephora), nuts, and breakfast cereal. This could make 4-methylthiazole a potential biomarker for the consumption of these foods. 4-Methylthiazole, with regard to humans, has been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on 4-Methylthiazole.
CAS Number693-95-8
Structure
Thumb
Synonyms
SynonymSource
4-Methyl thiazoleHMDB
4-Methyl-1,3-thiazoleHMDB
4-Methyl-5H-1,3-thiazoleHMDB
FEMA 3716HMDB
4-methyl-5H-1,3-thiazolebiospider
Predicted Properties
PropertyValueSource
Water Solubility3.36 g/LALOGPS
logP1.29ALOGPS
logP0.76ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)2.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.86 m³·mol⁻¹ChemAxon
Polarizability10.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H5NS
IUPAC name4-methyl-1,3-thiazole
InChI IdentifierInChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
InChI KeyQMHIMXFNBOYPND-UHFFFAOYSA-N
Isomeric SMILESCC1=CSC=N1
Average Molecular Weight99.154
Monoisotopic Molecular Weight99.014269855
Classification
Description Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentThiazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 48.45%; H 5.08%; N 14.13%; S 32.34%DFC
Melting PointNot Available
Boiling PointBp59 70-71°DFC
Experimental Water SolubilityNot Available
Experimental logP0.97HANSCH,C ET AL. (1995)
Experimental pKapKa 3.15 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 1.11DFC
Refractive Indexn20D 1.5234DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS4-Methylthiazole, non-derivatized, GC-MS Spectrumsplash10-00dj-9000000000-6548e81d140752f9aa7bSpectrum
GC-MS4-Methylthiazole, non-derivatized, GC-MS Spectrumsplash10-00dj-9000000000-6548e81d140752f9aa7bSpectrum
Predicted GC-MS4-Methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9000000000-3365a1451133968fdf9dSpectrum
Predicted GC-MS4-Methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-93c84d5d0cade8e31a92Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-1ae733c747da10da96ffSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-e138d70578ebadc8c232Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-aff1faf4c9ac4bfa1b3cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-9000000000-58913fe61cdf30c9e090Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-8ee31c0c6bade156e5e2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-c6b270500d467d426a6aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9400000000-92d8fd57f1e1e12b4be9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-3ba898bdcee1cd9d2a22Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-0515ac1fa2be4b11f15eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-9000000000-c404a0405f4a178c1462Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-9000000000-0363b0e435fe1fb55265Spectrum
NMRNot Available
ChemSpider ID12224
ChEMBL IDCHEMBL1566946
KEGG Compound IDNot Available
Pubchem Compound ID12748
Pubchem Substance IDNot Available
ChEBI ID35626
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33116
CRC / DFC (Dictionary of Food Compounds) IDFZJ20-S:FZJ20-S
EAFUS ID2503
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID693-95-8
GoodScent IDrw1037611
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
roasted meat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tomato
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roastedmeat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference