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Showing metabocard for Thiazole (HMDB0029713)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:32:12 UTC
Update Date2023-02-21 17:19:05 UTC
HMDB IDHMDB0029713
Secondary Accession Numbers
  • HMDB29713
Metabolite Identification
Common NameThiazole
DescriptionThiazole is a flavouring ingredient The thiazole moiety is a crucial part of vitamin B1 (thiamine) and epothilone. Other important thiazoles are benzothiazoles, for example, the firefly chemical luciferin. Thiazole, or 1,3-thiazole, is a clear to pale yellow flammable liquid with a pyridine-like odor and the molecular formula C3H3NS. It is a 5-membered ring, in which two of the vertices of the ring are nitrogen and sulfur, and the other three are carbons. Thiazoles are a class of organic compounds related to azoles with a common thiazole functional group. Thiazoles are aromatic
Structure
Data?1676999945
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029713 (Thiazole)


  Mrv0541 02241219542D          

  5  5  0  0  0  0            999 V2000
    0.1971    0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    0.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0029713 (Thiazole)

HMDB0029713
     RDKit          3D
Thiazole
  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.5841    0.6674    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.5934    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -1.3955   -0.2556 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.0884   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    0.8902    0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.4583    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -0.9553    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.0167   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
M  END
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3D SDF for HMDB0029713 (Thiazole)


  Mrv0541 02241219542D          

  5  5  0  0  0  0            999 V2000
    0.1971    0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    0.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029713

> <DATABASE_NAME>
hmdb

> <SMILES>
S1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H

> <INCHI_KEY>
FZWLAAWBMGSTSO-UHFFFAOYSA-N

> <FORMULA>
C3H3NS

> <MOLECULAR_WEIGHT>
85.128

> <EXACT_MASS>
84.998619791

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.925727956167784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazole

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.6320385963333333

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.892964144570153

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
21.266399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029713 (Thiazole)

HMDB0029713
     RDKit          3D
Thiazole
  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.5841    0.6674    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.5934    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -1.3955   -0.2556 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.0884   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    0.8902    0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.4583    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -0.9553    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.0167   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
M  END
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PDB for HMDB0029713 (Thiazole)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.368   1.181   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.107   0.000   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       0.368  -1.181   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.107  -0.738   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.107   0.738   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0029713 (Thiazole)

COMPND    HMDB0029713
HETATM    1  C1  UNL     1      -0.584   0.667   0.507  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.064  -0.593   0.272  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.364  -1.395  -0.256  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.451  -0.088  -0.141  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.671   0.890   0.293  1.00  0.00           N  
HETATM    6  H1  UNL     1      -1.270   1.458   0.870  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.093  -0.955   0.400  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.525   0.017  -0.348  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    7
CONECT    3    4
CONECT    4    5    5    8
END
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SMILES for HMDB0029713 (Thiazole)

S1C=CN=C1
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INCHI for HMDB0029713 (Thiazole)

InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
tzChEBI
ThiazolesMeSH
1,3-ThiazoleHMDB
5H-1,3-ThiazoleHMDB
FEMA 3615HMDB
LOMHMDB
Photinus luciferinHMDB
Chemical FormulaC3H3NS
Average Molecular Weight85.128
Monoisotopic Molecular Weight84.998619791
IUPAC Name1,3-thiazole
Traditional Namethiazole
CAS Registry Number288-47-1
SMILES
S1C=CN=C1
InChI Identifier
InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
InChI KeyFZWLAAWBMGSTSO-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point115.00 to 118.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility53780 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.44Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.01 g/LALOGPS
logP0.89ALOGPS
logP0.63ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)2.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.27 m³·mol⁻¹ChemAxon
Polarizability7.93 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]+110.13131661259
DarkChem[M-H]-104.11231661259
DeepCCS[M+H]+120.34530932474
DeepCCS[M-H]-117.96430932474
DeepCCS[M-2H]-153.99130932474
DeepCCS[M+Na]+128.52930932474
AllCCS[M+H]+116.932859911
AllCCS[M+H-H2O]+111.632859911
AllCCS[M+NH4]+121.832859911
AllCCS[M+Na]+123.232859911
AllCCS[M-H]-122.332859911
AllCCS[M+Na-2H]-126.832859911
AllCCS[M+HCOO]-131.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThiazoleS1C=CN=C11224.2Standard polar33892256
ThiazoleS1C=CN=C1683.6Standard non polar33892256
ThiazoleS1C=CN=C1725.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-945008fe642f57b49ded2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiazole LC-ESI-QFT , positive-QTOFsplash10-000i-9000000000-2af2c17c045ee1aba9952017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiazole 35V, Positive-QTOFsplash10-000i-9000000000-f4e0312dea471939fc952021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazole 10V, Positive-QTOFsplash10-000i-9000000000-34bb323649b1445228fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazole 20V, Positive-QTOFsplash10-000i-9000000000-ee4cd8c01a82da4140142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazole 40V, Positive-QTOFsplash10-000i-9000000000-21c1cf3de7706baace762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazole 10V, Negative-QTOFsplash10-001i-9000000000-6c6255e42c397edfa78f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazole 20V, Negative-QTOFsplash10-0a59-9000000000-6cfe154ed1adb67daf432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-47c95f113b34e5c61fb32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazole 10V, Negative-QTOFsplash10-001i-9000000000-12f72ce59b802a400e152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazole 20V, Negative-QTOFsplash10-0a4i-9000000000-58c166e44215addbbe982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-d0f544cf0f36fc9d2d132021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazole 10V, Positive-QTOFsplash10-000i-9000000000-855bb640c3c94c699f2b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazole 20V, Positive-QTOFsplash10-000i-9000000000-9dda0f1e00f83ece010a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazole 40V, Positive-QTOFsplash10-0udl-9000000000-582a5b27cde015f081ee2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000907
KNApSAcK IDC00007582
Chemspider ID8899
KEGG Compound IDC02740
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiazole
METLIN IDNot Available
PubChem Compound9256
PDB IDLOM
ChEBI ID43732
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Bhat UG, Halasi M, Gartel AL: Thiazole antibiotics target FoxM1 and induce apoptosis in human cancer cells. PLoS One. 2009;4(5):e5592. doi: 10.1371/journal.pone.0005592. Epub 2009 May 18. [PubMed:19440351 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .