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Showing NP-Card for 2-(4-Methyl-5-thiazolyl)ethyl butanoate (NP0338475)

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Record Information
Version2.0
Created at2024-09-11 15:39:19 UTC
Updated at2024-09-11 15:39:20 UTC
NP-MRD IDNP0338475
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(4-Methyl-5-thiazolyl)ethyl butanoate
Description2-(4-Methyl-5-thiazolyl)ethyl butanoate 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. 2-(4-Methyl-5-thiazolyl)ethyl butanoate is a moderately basic compound (based on its pKa). 2-(4-Methyl-5-thiazolyl)ethyl butanoate is a nutty and roasted tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338475 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)


  Mrv0541 05061306302D          

 14 14  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
    4.9429    5.3900    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
    0.4454    4.6600    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
    2.5888    4.2475    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
    4.7714    4.5831    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
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 O   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
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
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3D MOL for NP0338475 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

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3D SDF for NP0338475 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

  Mrv0541 05061306302D          

 14 14  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
    4.9429    5.3900    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
    0.4454    4.6600    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
    2.5888    4.2475    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
    4.7714    4.5831    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
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 O   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
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OCCC1=C(C)N=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3

> <INCHI_KEY>
GDRZNYCKSKHESZ-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2S

> <MOLECULAR_WEIGHT>
213.297

> <EXACT_MASS>
213.082349419

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.221170760805656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl butanoate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.003389545333333

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5175128781797835

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
55.7027

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338475 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)
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PDB for NP0338475 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)
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       9.227  10.061   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.502   7.929   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.907   8.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.937   7.411   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.165   6.389   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.499   8.699   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       7.661   6.397   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3   10                                                       
CONECT    5    6    9                                                       
CONECT    6    5   13                                                       
CONECT    7   11   14                                                       
CONECT    8    2    9   11                                                  
CONECT    9    5    8   14                                                  
CONECT   10    4   12   13                                                  
CONECT   11    7    8                                                       
CONECT   12   10                                                            
CONECT   13    6   10                                                       
CONECT   14    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0338475 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)
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SMILES for NP0338475 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)
CCCC(=O)OCCC1=C(C)N=CS1
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INCHI for NP0338475 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)
InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3
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Synonyms
ValueSource
2-(4-Methyl-5-thiazolyl)ethyl butanoic acidGenerator
2-(4-Methylthiazol-5-yl)ethyl butyrateHMDB
2-(4-Methyl-1,3-thiazol-5-yl)ethyl butanoic acidGenerator
Chemical FormulaC10H15NO2S
Average Mass213.2970 Da
Monoisotopic Mass213.08235 Da
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl butanoate
Traditional Name2-(4-methyl-1,3-thiazol-5-yl)ethyl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OCCC1=C(C)N=CS1
InChI Identifier
InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3
InChI KeyGDRZNYCKSKHESZ-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
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.69ALOGPS
logP2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.7 m³·mol⁻¹ChemAxon
Polarizability23.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032418  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009861  
KNApSAcK IDNot Available
Chemspider ID2289906  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3023838  
PDB IDNot Available
ChEBI ID10979  
Good Scents IDNot Available
References
General ReferencesNot Available