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Showing NP-Card for 4-Butyl-5-ethylthiazole (NP0335860)

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Record Information
Version2.0
Created at2024-09-11 03:35:14 UTC
Updated at2024-09-11 03:35:15 UTC
NP-MRD IDNP0335860
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Butyl-5-ethylthiazole
Description4-Butyl-5-ethylthiazole 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-Butyl-5-ethylthiazole is a strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335860 (4-Butyl-5-ethylthiazole)


  Mrv0541 05061311362D          

 11 11  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
    0.9803   -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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for NP0335860 (4-Butyl-5-ethylthiazole)

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3D SDF for NP0335860 (4-Butyl-5-ethylthiazole)

  Mrv0541 05061311362D          

 11 11  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
    0.9803   -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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1=C(CC)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NS/c1-3-5-6-8-9(4-2)11-7-10-8/h7H,3-6H2,1-2H3

> <INCHI_KEY>
VBXZROKMYYWPEZ-UHFFFAOYSA-N

> <FORMULA>
C9H15NS

> <MOLECULAR_WEIGHT>
169.287

> <EXACT_MASS>
169.092520175

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.984170464416135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butyl-5-ethyl-1,3-thiazole

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.4435114166666674

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.198584585508122

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
49.26709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-butyl-5-ethyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335860 (4-Butyl-5-ethylthiazole)
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PDB for NP0335860 (4-Butyl-5-ethylthiazole)
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       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    8                                                       
CONECT    7   10   11                                                       
CONECT    8    6    9   10                                                  
CONECT    9    4    8   11                                                  
CONECT   10    7    8                                                       
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0335860 (4-Butyl-5-ethylthiazole)
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SMILES for NP0335860 (4-Butyl-5-ethylthiazole)
CCCCC1=C(CC)SC=N1
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INCHI for NP0335860 (4-Butyl-5-ethylthiazole)
InChI=1S/C9H15NS/c1-3-5-6-8-9(4-2)11-7-10-8/h7H,3-6H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H15NS
Average Mass169.2870 Da
Monoisotopic Mass169.09252 Da
IUPAC Name4-butyl-5-ethyl-1,3-thiazole
Traditional Name4-butyl-5-ethyl-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CCCCC1=C(CC)SC=N1
InChI Identifier
InChI=1S/C9H15NS/c1-3-5-6-8-9(4-2)11-7-10-8/h7H,3-6H2,1-2H3
InChI KeyVBXZROKMYYWPEZ-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 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
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
logP3.91ALOGPS
logP3.44ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.27 m³·mol⁻¹ChemAxon
Polarizability19.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040065  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019752  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55296252  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available