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132089-38-4 molecular structure
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ethyl 2-(3,5-dichlorophenyl)-1,3-thiazole-4-carboxylate

ChemBase ID: 66647
Molecular Formular: C12H9Cl2NO2S
Molecular Mass: 302.17636
Monoisotopic Mass: 300.97310489
SMILES and InChIs

SMILES:
s1c(nc(c1)C(=O)OCC)c1cc(cc(c1)Cl)Cl
Canonical SMILES:
CCOC(=O)c1csc(n1)c1cc(Cl)cc(c1)Cl
InChI:
InChI=1S/C12H9Cl2NO2S/c1-2-17-12(16)10-6-18-11(15-10)7-3-8(13)5-9(14)4-7/h3-6H,2H2,1H3
InChIKey:
HVMLDBROWJVLEG-UHFFFAOYSA-N

Cite this record

CBID:66647 http://www.chembase.cn/molecule-66647.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(3,5-dichlorophenyl)-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-(3,5-dichlorophenyl)-1,3-thiazole-4-carboxylate
Synonyms
Ethyl 2-(3,5-dichlorophenyl)thiazole-4-carboxylate
CAS Number
132089-38-4
MDL Number
MFCD09743714
PubChem SID
162032384
PubChem CID
15170577

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15170577 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4110327  LogD (pH = 7.4) 4.4110336 
Log P 4.4110336  Molar Refractivity 82.3795 cm3
Polarizability 28.48675 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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