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Showing NP-Card for 2,4-Dimethyl-5-vinylthiazole (NP0337064)

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Record Information
Version2.0
Created at2024-09-11 09:06:51 UTC
Updated at2024-09-11 09:06:51 UTC
NP-MRD IDNP0337064
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-Dimethyl-5-vinylthiazole
Description2,4-Dimethyl-5-vinylthiazole, also known as 5-ethenyl-2,4-dimethyl-thiazole or fema 3145, belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2,4-Dimethyl-5-vinylthiazole is a strong basic compound (based on its pKa). 2,4-Dimethyl-5-vinylthiazole is a cocoa and nutty tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337064 (2,4-Dimethyl-5-vinylthiazole)


  Mrv0541 05061309412D          

  9  9  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for NP0337064 (2,4-Dimethyl-5-vinylthiazole)

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3D SDF for NP0337064 (2,4-Dimethyl-5-vinylthiazole)

  Mrv0541 05061309412D          

  9  9  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=NC(C)=C(S1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NS/c1-4-7-5(2)8-6(3)9-7/h4H,1H2,2-3H3

> <INCHI_KEY>
MLBCDQHOBLVBQD-UHFFFAOYSA-N

> <FORMULA>
C7H9NS

> <MOLECULAR_WEIGHT>
139.218

> <EXACT_MASS>
139.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.513224077215828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethenyl-2,4-dimethyl-1,3-thiazole

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
1.7556149839999997

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.470550712484084

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.769000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethenyl-2,4-dimethyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337064 (2,4-Dimethyl-5-vinylthiazole)
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PDB for NP0337064 (2,4-Dimethyl-5-vinylthiazole)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    7    8                                                  
CONECT    6    3    8    9                                                  
CONECT    7    4    5    9                                                  
CONECT    8    5    6                                                       
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0337064 (2,4-Dimethyl-5-vinylthiazole)
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SMILES for NP0337064 (2,4-Dimethyl-5-vinylthiazole)
CC1=NC(C)=C(S1)C=C
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INCHI for NP0337064 (2,4-Dimethyl-5-vinylthiazole)
InChI=1S/C7H9NS/c1-4-7-5(2)8-6(3)9-7/h4H,1H2,2-3H3
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Synonyms
ValueSource
5-Ethenyl-2,4-dimethyl-thiazoleHMDB
5-Ethenyl-2,4-dimethylthiazoleHMDB
5-Ethenyl-2,4-dimethylthiazole, 9ciHMDB
FEMA 3145HMDB
Chemical FormulaC7H9NS
Average Mass139.2180 Da
Monoisotopic Mass139.04557 Da
IUPAC Name5-ethenyl-2,4-dimethyl-1,3-thiazole
Traditional Name5-ethenyl-2,4-dimethyl-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CC1=NC(C)=C(S1)C=C
InChI Identifier
InChI=1S/C7H9NS/c1-4-7-5(2)8-6(3)9-7/h4H,1H2,2-3H3
InChI KeyMLBCDQHOBLVBQD-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 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassThiazoles  
Direct Parent2,4,5-trisubstituted thiazoles  
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 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
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
logP2.48ALOGPS
logP1.76ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)3.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.77 m³·mol⁻¹ChemAxon
Polarizability15.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037285  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016304  
KNApSAcK IDNot Available
Chemspider ID4515078  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362563  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available