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303120-90-3 molecular structure
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2-{2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetic acid

ChemBase ID: 311956
Molecular Formular: C12H12N2O3S
Molecular Mass: 264.30028
Monoisotopic Mass: 264.05686325
SMILES and InChIs

SMILES:
N1=C(SC(C1=O)CC(=O)O)Nc1ccc(cc1)C
Canonical SMILES:
OC(=O)CC1SC(=NC1=O)Nc1ccc(cc1)C
InChI:
InChI=1S/C12H12N2O3S/c1-7-2-4-8(5-3-7)13-12-14-11(17)9(18-12)6-10(15)16/h2-5,9H,6H2,1H3,(H,15,16)(H,13,14,17)
InChIKey:
QKEZXBBAQDLHKN-UHFFFAOYSA-N

Cite this record

CBID:311956 http://www.chembase.cn/molecule-311956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetic acid
IUPAC Traditional name
{2-[(4-methylphenyl)amino]-4-oxo-5H-1,3-thiazol-5-yl}acetic acid
Synonyms
{2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetic acid
CAS Number
303120-90-3
MDL Number
MFCD03670478

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6813747  LogD (pH = 7.4) -4.060067 
Log P 1.9644122  Molar Refractivity 69.4223 cm3
Polarizability 26.158508 Å3 Polar Surface Area 78.76 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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