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165683-01-2 molecular structure
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2-(phenylamino)-1,3-thiazole-4-carboxylic acid

ChemBase ID: 43951
Molecular Formular: C10H8N2O2S
Molecular Mass: 220.24772
Monoisotopic Mass: 220.03064851
SMILES and InChIs

SMILES:
c1(nc(sc1)Nc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1csc(n1)Nc1ccccc1
InChI:
InChI=1S/C10H8N2O2S/c13-9(14)8-6-15-10(12-8)11-7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
InChIKey:
NFVZOGAQSIUAJP-UHFFFAOYSA-N

Cite this record

CBID:43951 http://www.chembase.cn/molecule-43951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(phenylamino)-1,3-thiazole-4-carboxylic acid
IUPAC Traditional name
2-(phenylamino)-1,3-thiazole-4-carboxylic acid
Synonyms
2-(Phenylamino)-1,3-thiazole-4-carboxylic acid
2-Anilino-1,3-thiazole-4-carboxylic acid
CAS Number
165683-01-2
MDL Number
MFCD04117336
PubChem SID
162048714
PubChem CID
2760358

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760358 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9253166  H Acceptors
H Donor LogD (pH = 5.5) 1.214841 
LogD (pH = 7.4) -0.4025598  Log P 2.7996476 
Molar Refractivity 56.1101 cm3 Polarizability 21.231459 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
278 - 280 °C expand Show data source
278-280°C expand Show data source
Storage Warning
Harmful/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
>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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