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Showing NP-Card for Thiazole (NP0338150)

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Record Information
Version2.0
Created at2024-09-11 14:03:14 UTC
Updated at2024-09-11 14:03:14 UTC
NP-MRD IDNP0338150
Secondary Accession NumbersNone
Natural Product Identification
Common NameThiazole
DescriptionThiazole, also known as 1,3-thiazole or tz, 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. Thiazole is a moderately basic compound (based on its pKa). Thiazole is a meaty, nutty, and pyridine tasting compound. Outside of the human body,. Thiazole, or 1,3-thiazole, is a clear to pale yellow flammable liquid with a pyridine-like odor and the molecular formula C3H3NS. It was first documented in 2009 (PMID: 19440351). Thiazoles are a class of organic compounds related to azoles with a common thiazole functional group.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338150 (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 NP0338150 (Thiazole)

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3D SDF for NP0338150 (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>
NP0338150

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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3D-SDF for NP0338150 (Thiazole)
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PDB for NP0338150 (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 NP0338150 (Thiazole)
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SMILES for NP0338150 (Thiazole)
S1C=CN=C1
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INCHI for NP0338150 (Thiazole)
InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
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View in JSmol
Synonyms
ValueSource
tzChEBI
1,3-ThiazoleHMDB
5H-1,3-ThiazoleHMDB
FEMA 3615HMDB
LOMHMDB
Photinus luciferinHMDB
Chemical FormulaC3H3NS
Average Mass85.1280 Da
Monoisotopic Mass84.99862 Da
IUPAC Name1,3-thiazole
Traditional Namethiazole
CAS Registry NumberNot Available
SMILES
S1C=CN=C1
InChI Identifier
InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
InChI KeyFZWLAAWBMGSTSO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
HMDB IDHMDB0029713  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000907  
KNApSAcK IDNot Available
Chemspider ID8899  
KEGG Compound IDC02740  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiazole  
METLIN IDNot Available
PubChem Compound9256  
PDB IDLOM  
ChEBI ID43732  
Good Scents IDNot Available
References
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  ]