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303150-09-6 molecular structure
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2-[2-(phenylamino)-1,3-thiazol-4-yl]benzoic acid

ChemBase ID: 39983
Molecular Formular: C16H12N2O2S
Molecular Mass: 296.34368
Monoisotopic Mass: 296.06194863
SMILES and InChIs

SMILES:
n1c(c2c(C(=O)O)cccc2)csc1Nc1ccccc1
Canonical SMILES:
OC(=O)c1ccccc1c1csc(n1)Nc1ccccc1
InChI:
InChI=1S/C16H12N2O2S/c19-15(20)13-9-5-4-8-12(13)14-10-21-16(18-14)17-11-6-2-1-3-7-11/h1-10H,(H,17,18)(H,19,20)
InChIKey:
REFLUNVZMMDQJA-UHFFFAOYSA-N

Cite this record

CBID:39983 http://www.chembase.cn/molecule-39983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(phenylamino)-1,3-thiazol-4-yl]benzoic acid
IUPAC Traditional name
2-[2-(phenylamino)-1,3-thiazol-4-yl]benzoic acid
Synonyms
2-(2-Anilino-1,3-thiazol-4-yl)benzene-carboxylic acid
2-(2-anilino-1,3-thiazol-4-yl)benzenecarboxylic acid
CAS Number
303150-09-6
MDL Number
MFCD00141947
PubChem SID
161003290
PubChem CID
2766898

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2766898 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4612362  H Acceptors
H Donor LogD (pH = 5.5) 2.330385 
LogD (pH = 7.4) 1.036679  Log P 4.1696796 
Molar Refractivity 81.2463 cm3 Polarizability 32.10446 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
228 - 231 °C expand Show data source
228-231°C expand Show data source
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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