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Showing Compound 4,5-Dimethylthiazole (FDB010963)

Record Information
Version1.0
Creation date2010-04-08 22:09:23 UTC
Update date2015-07-20 22:36:57 UTC
Primary IDFDB010963
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number3581-91-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(Trichloromethyl)-phosphonous dichlorideHMDB
4,5-Dimethyl-1,3-thiazoleHMDB
4,5-Dimethyl-thiazoleHMDB
FEMA 3274HMDB
(Trichloromethyl)-onous dichlorideHMDB
Phosphonous dichloride, (trichloromethyl)-biospider
Thiazole, 4,5-dimethyl-biospider
Predicted 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
Chemical FormulaC5H7NS
IUPAC name4,5-dimethyl-1,3-thiazole
InChI IdentifierInChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3
InChI KeyUWSONZCNXUSTKW-UHFFFAOYSA-N
Isomeric SMILESCC1=C(C)N=CS1
Average Molecular Weight113.181
Monoisotopic Molecular Weight113.029919919
Classification
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
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.06%; H 6.23%; N 12.38%; S 28.33%DFC
Melting PointMp 83-84°DFC
Boiling PointBp47 75°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa 3.73 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS4,5-Dimethylthiazole, non-derivatized, GC-MS Spectrumsplash10-03k9-9400000000-1ed8f999cd57b2b2ac69Spectrum
GC-MS4,5-Dimethylthiazole, non-derivatized, GC-MS Spectrumsplash10-03ki-9300000000-97ca8c5b32b3ad56541bSpectrum
GC-MS4,5-Dimethylthiazole, non-derivatized, GC-MS Spectrumsplash10-03k9-9400000000-1ed8f999cd57b2b2ac69Spectrum
GC-MS4,5-Dimethylthiazole, non-derivatized, GC-MS Spectrumsplash10-03ki-9300000000-97ca8c5b32b3ad56541bSpectrum
Predicted GC-MS4,5-Dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9600000000-646c583a67f222455e2aSpectrum
Predicted GC-MS4,5-Dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-4ac679eb0fbd51486e132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-d76d675aa624450ae71d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-f6533cd11954d38ff8d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-faac2166ab9c654502c62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dr-9400000000-5e1e337cc36bebccd2482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-ff6477e76678826353a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-0c21fda6820b218e2c582021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0nmi-9400000000-95de0d8b75052d25058e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-5fbf183b62e7383fc78c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-9600000000-29afa03100fa92510b0f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-9500000000-c1fc8ba3f1066f1531cf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24View Spectrum
NMRNot Available
ChemSpider ID56286
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62510
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32976
CRC / DFC (Dictionary of Food Compounds) IDFWX49-E:FWX49-E
EAFUS ID1035
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID3581-91-7
GoodScent IDrw1028001
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
roast
  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
smoke
  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
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fishy
  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.
boiled shrimp
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference