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Showing NP-Card for 4-Ethyl-2-heptyl-5-methylthiazole (NP0335633)

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Record Information
Version2.0
Created at2024-09-11 02:30:55 UTC
Updated at2024-09-11 02:30:56 UTC
NP-MRD IDNP0335633
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Ethyl-2-heptyl-5-methylthiazole
Description4-Ethyl-2-heptyl-5-methylthiazole 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. 4-Ethyl-2-heptyl-5-methylthiazole is a strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335633 (4-Ethyl-2-heptyl-5-methylthiazole)


  Mrv0541 05061311372D          

 15 15  0  0  0  0            999 V2000
   -0.9836    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
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3D MOL for NP0335633 (4-Ethyl-2-heptyl-5-methylthiazole)

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3D SDF for NP0335633 (4-Ethyl-2-heptyl-5-methylthiazole)

  Mrv0541 05061311372D          

 15 15  0  0  0  0            999 V2000
   -0.9836    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1=NC(CC)=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NS/c1-4-6-7-8-9-10-13-14-12(5-2)11(3)15-13/h4-10H2,1-3H3

> <INCHI_KEY>
SSLICXPSYONSAZ-UHFFFAOYSA-N

> <FORMULA>
C13H23NS

> <MOLECULAR_WEIGHT>
225.393

> <EXACT_MASS>
225.155120431

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.70516488586003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-2-heptyl-5-methyl-1,3-thiazole

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
5.156249324333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.775987751281593

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
67.6137

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-2-heptyl-5-methyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335633 (4-Ethyl-2-heptyl-5-methylthiazole)
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PDB for NP0335633 (4-Ethyl-2-heptyl-5-methylthiazole)
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      -1.836   8.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.095   8.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.793   4.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.502   7.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.469   7.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.937   7.411   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.907   8.555   0.000  0.00  0.00           N+0
HETATM   15  S   UNK     0       7.661   6.397   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   11                                                            
CONECT    4    1    6                                                       
CONECT    5    2   12                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13                                                       
CONECT   11    3   12   15                                                  
CONECT   12    5   11   14                                                  
CONECT   13   10   14   15                                                  
CONECT   14   12   13                                                       
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0335633 (4-Ethyl-2-heptyl-5-methylthiazole)
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SMILES for NP0335633 (4-Ethyl-2-heptyl-5-methylthiazole)
CCCCCCCC1=NC(CC)=C(C)S1
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INCHI for NP0335633 (4-Ethyl-2-heptyl-5-methylthiazole)
InChI=1S/C13H23NS/c1-4-6-7-8-9-10-13-14-12(5-2)11(3)15-13/h4-10H2,1-3H3
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SynonymsNot Available
Chemical FormulaC13H23NS
Average Mass225.3930 Da
Monoisotopic Mass225.15512 Da
IUPAC Name4-ethyl-2-heptyl-5-methyl-1,3-thiazole
Traditional Name4-ethyl-2-heptyl-5-methyl-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CCCCCCCC1=NC(CC)=C(C)S1
InChI Identifier
InChI=1S/C13H23NS/c1-4-6-7-8-9-10-13-14-12(5-2)11(3)15-13/h4-10H2,1-3H3
InChI KeySSLICXPSYONSAZ-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
logP5.54ALOGPS
logP5.16ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)3.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity67.61 m³·mol⁻¹ChemAxon
Polarizability28.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040094  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019781  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71405846  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available