4-{[(2E)-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}benzoic acid

• ChemBase ID: 12740
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: C(=O)(c1ccc(cc1)/N=C\1/SCC(=O)N1CC=C)O
• Canonical SMILES: C=CCN1C(=O)CS/C/1=N/c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H12N2O3S/c1-2-7-15-11(16)8-19-13(15)14-10-5-3-9(4-6-10)12(17)18/h2-6H,1,7-8H2,(H,17,18)/b14-13+
• InChIKey: CFQNVNIGKFVADR-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2E)-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
• IUPAC Traditional name: 4-{[(2E)-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
• Synonyms: 4-(3-Allyl-4-oxo-thiazolidin-2-ylideneamino)-benzoic acid

Database IDs

• CAS Number: 303093-13-2
• MDL Number: MFCD01183917
• PubChem SID: 160976047
• PubChem CID: 1354855

CALCULATED PROPERTIES

• Acid pKa: 4.196465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9478683
• LogD (pH = 7.4): -0.72420174
• Log P: 2.030943
• Molar Refractivity: 75.6008 cm^3
• Polarizability: 27.768074 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false