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

• ChemBase ID: 11521
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: c1(cccc(c1)C(=O)O)/N=C\1/SCC(=O)N1C
• Canonical SMILES: O=C1CS/C(=N/c2cccc(c2)C(=O)O)/N1C
• InChI: InChI=1S/C11H10N2O3S/c1-13-9(14)6-17-11(13)12-8-4-2-3-7(5-8)10(15)16/h2-5H,6H2,1H3,(H,15,16)/b12-11+
• InChIKey: VPIAMVJQJJHOFF-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436811-29-9
• MDL Number: MFCD03119765
• PubChem SID: 160974828
• PubChem CID: 1209199

CALCULATED PROPERTIES

• Acid pKa: 3.2714124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.048686463
• LogD (pH = 7.4): -1.5484911
• Log P: 1.0494542
• Molar Refractivity: 66.4381 cm^3
• Polarizability: 24.353067 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false