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

• ChemBase ID: 113870
• Molecular Formular: C16H12N2O4S
• Molecular Mass: 328.34248
• Monoisotopic Mass: 328.05177787
• SMILES: N1(C(=O)SC(C1=O)Nc1ccc(C(=O)O)cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NC1SC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C16H12N2O4S/c19-14-13(17-11-8-6-10(7-9-11)15(20)21)23-16(22)18(14)12-4-2-1-3-5-12/h1-9,13,17H,(H,20,21)
• InChIKey: LMNXIHPWMNLQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00550603
• PubChem SID: 162099187
• PubChem CID: 2771089

CALCULATED PROPERTIES

• Acid pKa: 4.7010345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0751224
• LogD (pH = 7.4): 0.2973253
• Log P: 2.9373145
• Molar Refractivity: 86.659 cm^3
• Polarizability: 32.607002 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.953

Product Information

• Purity: 95+%