4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid

• ChemBase ID: 11665
• Molecular Formular: C10H8N2O4S
• Molecular Mass: 252.24652
• Monoisotopic Mass: 252.02047775
• SMILES: N1C(=O)SC(C1=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1NC(=O)C(S1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H8N2O4S/c13-7-8(17-10(16)12-7)11-6-3-1-5(2-4-6)9(14)15/h1-4,8,11H,(H,14,15)(H,12,13,16)
• InChIKey: PKJVHKWXTFPAGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid
• IUPAC Traditional name: 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid
• Synonyms: 4-(2,4-Dioxo-thiazolidin-5-ylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02362560
• PubChem SID: 160974972
• PubChem CID: 2771086

CALCULATED PROPERTIES

• Acid pKa: 4.6848106
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.10128086
• LogD (pH = 7.4): -2.801233
• Log P: 1.05568
• Molar Refractivity: 61.9847 cm^3
• Polarizability: 23.118334 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false