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

• ChemBase ID: 113865
• Molecular Formular: C11H9NO4S
• Molecular Mass: 251.25846
• Monoisotopic Mass: 251.02522877
• SMILES: N1(C(=O)SCC1=O)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C11H9NO4S/c13-9-6-17-11(16)12(9)5-7-2-1-3-8(4-7)10(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: HPHIWARELRGSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03131888
• PubChem SID: 162099362
• PubChem CID: 2793381

CALCULATED PROPERTIES

• Acid pKa: 4.0299487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1527825
• LogD (pH = 7.4): -1.8136729
• Log P: 1.3279679
• Molar Refractivity: 62.3051 cm^3
• Polarizability: 23.767466 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.663
• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%; 95+%