NP-MRD: Showing NP-Card for 2-(4-Methyl-5-thiazolyl)ethyl octanoate (NP0338521)

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Record Information

Version

2.0

Created at

2024-09-11 15:52:13 UTC

Updated at

2024-09-11 15:52:13 UTC

NP-MRD ID

NP0338521

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-Methyl-5-thiazolyl)ethyl octanoate

Description

2-(4-Methyl-5-thiazolyl)ethyl octanoate 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 octanoate is a moderately basic compound (based on its pKa). 2-(4-Methyl-5-thiazolyl)ethyl octanoate is a nutty and roasted tasting compound. Outside of the human body,.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061306302D          

 18 18  0  0  0  0            999 V2000
   -1.5778    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066    8.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    6.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    7.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    6.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    6.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677    6.2224    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
  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
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338521

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-14(16)17-10-9-13-12(2)15-11-18-13/h11H,3-10H2,1-2H3

> <INCHI_KEY>
OGJATLSJIMPQBD-UHFFFAOYSA-N

> <FORMULA>
C14H23NO2S

> <MOLECULAR_WEIGHT>
269.403

> <EXACT_MASS>
269.144949675

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.444467853856526

> <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 octanoate

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.7816642053333327

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5175128781796996

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
74.10669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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      -2.945  13.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.452  15.280   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.611  13.147   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.278  13.917   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.056  13.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.390  13.917   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.723  13.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.057  13.917   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.392  13.917   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.058  13.147   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.393  11.295   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.132  13.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.725  13.147   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.391  13.147   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      14.163  12.629   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       6.391  11.607   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.724  13.917   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      11.886  11.615   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   14                                                       
CONECT    9   10   13                                                       
CONECT   10    9   17                                                       
CONECT   11   15   18                                                       
CONECT   12    2   13   15                                                  
CONECT   13    9   12   18                                                  
CONECT   14    8   16   17                                                  
CONECT   15   11   12                                                       
CONECT   16   14                                                            
CONECT   17   10   14                                                       
CONECT   18   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol

Synonyms

Value	Source
2-(4-Methyl-5-thiazolyl)ethyl octanoic acid	Generator
2-(4-Methyl-1,3-thiazol-5-yl)ethyl octanoic acid	Generator

Chemical Formula

C₁₄H₂₃NO₂S

Average Mass

269.4030 Da

Monoisotopic Mass

269.14495 Da

IUPAC Name

2-(4-methyl-1,3-thiazol-5-yl)ethyl octanoate

Traditional Name

2-(4-methyl-1,3-thiazol-5-yl)ethyl octanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)OCCC1=C(C)N=CS1

InChI Identifier

InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-14(16)17-10-9-13-12(2)15-11-18-13/h11H,3-10H2,1-2H3

InChI Key

OGJATLSJIMPQBD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

4,5-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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.71	ALOGPS
logP	3.78	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	2.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.19 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	74.11 m³·mol⁻¹	ChemAxon
Polarizability	31.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032423

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB009866

KNApSAcK ID

Not Available

Chemspider ID

21105955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53338773

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-(4-Methyl-5-thiazolyl)ethyl octanoate (NP0338521)

MOL for NP0338521 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

3D MOL for NP0338521 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

3D SDF for NP0338521 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

3D-SDF for NP0338521 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

PDB for NP0338521 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

3D PDB for NP0338521 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

SMILES for NP0338521 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

INCHI for NP0338521 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

Structure for NP0338521 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

3D Structure for NP0338521 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)