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32043-95-1 molecular structure
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ethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

ChemBase ID: 101256
Molecular Formular: C13H13NO2S
Molecular Mass: 247.31282
Monoisotopic Mass: 247.06669966
SMILES and InChIs

SMILES:
c1(c(nc(s1)C)c1ccccc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1sc(nc1c1ccccc1)C
InChI:
InChI=1S/C13H13NO2S/c1-3-16-13(15)12-11(14-9(2)17-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKey:
UHLMXNFHHFDVPW-UHFFFAOYSA-N

Cite this record

CBID:101256 http://www.chembase.cn/molecule-101256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
IUPAC Traditional name
ethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
Synonyms
ethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CAS Number
32043-95-1
MDL Number
MFCD07346320
PubChem SID
162087159
PubChem CID
7131013

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7131013 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2808995  LogD (pH = 7.4) 3.2809033 
Log P 3.2809033  Molar Refractivity 67.0293 cm3
Polarizability 27.095592 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
42 - 43°C expand Show data source
Hydrophobicity(logP)
3.703 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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