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Showing NP-Card for 4,5-Dimethyl-2-octylthiazole (NP0335742)

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Record Information
Version2.0
Created at2024-09-11 03:01:14 UTC
Updated at2024-09-11 03:01:14 UTC
NP-MRD IDNP0335742
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,5-Dimethyl-2-octylthiazole
Description4,5-Dimethyl-2-octylthiazole 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. 4,5-Dimethyl-2-octylthiazole is a strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335742 (4,5-Dimethyl-2-octylthiazole)


  Mrv0541 05061311372D          

 15 15  0  0  0  0            999 V2000
    3.5108    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528    5.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4554    6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323    5.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198    6.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128    5.9660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
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3D MOL for NP0335742 (4,5-Dimethyl-2-octylthiazole)

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3D SDF for NP0335742 (4,5-Dimethyl-2-octylthiazole)

  Mrv0541 05061311372D          

 15 15  0  0  0  0            999 V2000
    3.5108    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528    5.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4554    6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323    5.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198    6.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128    5.9660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335742

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC1=NC(C)=C(C)S1

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

> <INCHI_KEY>
HGRFDZGIRVFJRV-UHFFFAOYSA-N

> <FORMULA>
C13H23NS

> <MOLECULAR_WEIGHT>
225.393

> <EXACT_MASS>
225.155120431

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.929877193288128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
4.900282142333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.844387494415006

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
67.58779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335742 (4,5-Dimethyl-2-octylthiazole)
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PDB for NP0335742 (4,5-Dimethyl-2-octylthiazole)
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       6.553   9.605   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.192   9.962   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.517  12.864   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.887   8.835   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.221   9.605   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.555   8.835   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.888   9.605   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.222   8.835   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.556   9.605   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.889   8.835   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.660  10.123   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.890  11.457   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.223   9.605   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      18.630   8.978   0.000  0.00  0.00           N+0
HETATM   15  S   UNK     0      17.384  11.137   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13                                                       
CONECT   11    2   12   14                                                  
CONECT   12    3   11   15                                                  
CONECT   13   10   14   15                                                  
CONECT   14   11   13                                                       
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0335742 (4,5-Dimethyl-2-octylthiazole)
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SMILES for NP0335742 (4,5-Dimethyl-2-octylthiazole)
CCCCCCCCC1=NC(C)=C(C)S1
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INCHI for NP0335742 (4,5-Dimethyl-2-octylthiazole)
InChI=1S/C13H23NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h4-10H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H23NS
Average Mass225.3930 Da
Monoisotopic Mass225.15512 Da
IUPAC Name4,5-dimethyl-2-octyl-1,3-thiazole
Traditional Name4,5-dimethyl-2-octyl-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CCCCCCCCC1=NC(C)=C(C)S1
InChI Identifier
InChI=1S/C13H23NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h4-10H2,1-3H3
InChI KeyHGRFDZGIRVFJRV-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
logP5.39ALOGPS
logP4.9ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)3.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity67.59 m³·mol⁻¹ChemAxon
Polarizability28.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040093  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019780  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15847444  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available