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5198-87-8 molecular structure
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ethyl 2-chloro-1,3-thiazole-4-carboxylate

ChemBase ID: 52781
Molecular Formular: C6H6ClNO2S
Molecular Mass: 191.63534
Monoisotopic Mass: 190.98077712
SMILES and InChIs

SMILES:
c1c(nc(s1)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1csc(n1)Cl
InChI:
InChI=1S/C6H6ClNO2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3
InChIKey:
GILVNZWYCBUGMT-UHFFFAOYSA-N

Cite this record

CBID:52781 http://www.chembase.cn/molecule-52781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-chloro-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-chloro-1,3-thiazole-4-carboxylate
Synonyms
Ethyl 2-chlorothiazole-4-carboxylate
2-Chloro-4-(ethoxycarbonyl)-1,3-thiazole
Ethyl 2-chloro-1,3-thiazole-4-carboxylate
CAS Number
5198-87-8
41731-52-6
MDL Number
MFCD11045348
PubChem SID
162057544
PubChem CID
13106141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13106141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0921881  LogD (pH = 7.4) 2.0921881 
Log P 2.0921881  Molar Refractivity 42.6942 cm3
Polarizability 16.554327 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
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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