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165682-82-6 molecular structure
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2-[(4-chlorophenyl)amino]-1,3-thiazole-4-carboxylic acid

ChemBase ID: 44556
Molecular Formular: C10H7ClN2O2S
Molecular Mass: 254.69278
Monoisotopic Mass: 253.99167615
SMILES and InChIs

SMILES:
c1(nc(sc1)Nc1ccc(Cl)cc1)C(=O)O
Canonical SMILES:
Clc1ccc(cc1)Nc1scc(n1)C(=O)O
InChI:
InChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)12-10-13-8(5-16-10)9(14)15/h1-5H,(H,12,13)(H,14,15)
InChIKey:
CKPFGKWKFOXQJJ-UHFFFAOYSA-N

Cite this record

CBID:44556 http://www.chembase.cn/molecule-44556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-chlorophenyl)amino]-1,3-thiazole-4-carboxylic acid
IUPAC Traditional name
2-[(4-chlorophenyl)amino]-1,3-thiazole-4-carboxylic acid
Synonyms
2-(4-Chloroanilino)-1,3-thiazole-4-carboxylic acid
CAS Number
165682-82-6
MDL Number
MFCD04117332
PubChem SID
162049319
PubChem CID
2757762

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2757762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.925316  H Acceptors
H Donor LogD (pH = 5.5) 1.8188857 
LogD (pH = 7.4) 0.20148462  Log P 3.4036922 
Molar Refractivity 60.9149 cm3 Polarizability 23.159832 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
277 - 279 °C expand Show data source
277-279°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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