4-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid

• ChemBase ID: 122574
• Molecular Formular: C11H7NO4S
• Molecular Mass: 249.24258
• Monoisotopic Mass: 249.00957871
• SMILES: N1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(cc2)C(=O)O)/S1
• InChI: InChI=1S/C11H7NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/b8-5-
• InChIKey: LXRKDEAFRQCTBN-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
• Synonyms: (Z)-4-((2,4-dioxothiazolidin-5-ylidene)methyl)benzoic acid; 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

Database IDs

• MDL Number: MFCD05129126
• PubChem SID: 162216927
• PubChem CID: 6245483

CALCULATED PROPERTIES

• Acid pKa: 4.0677104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.061314836
• LogD (pH = 7.4): -1.7285162
• Log P: 1.5075419
• Molar Refractivity: 63.4772 cm^3
• Polarizability: 23.590956 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.455

Product Information

• Purity: 95%