3-(4-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 269619
• Molecular Formular: C11H10ClNO3S
• Molecular Mass: 271.72
• Monoisotopic Mass: 271.00699187
• SMILES: N1(C(C(=O)O)CSC1)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)N1CSCC1C(=O)O
• InChI: InChI=1S/C11H10ClNO3S/c12-8-3-1-7(2-4-8)10(14)13-6-17-5-9(13)11(15)16/h1-4,9H,5-6H2,(H,15,16)
• InChIKey: SUAAPVQQVPKSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-[(4-chlorophenyl)carbonyl]-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03015442
• PubChem SID: 164325529
• PubChem CID: 4563894

CALCULATED PROPERTIES

• Acid pKa: 3.289283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3616053
• LogD (pH = 7.4): -1.5969266
• Log P: 1.8314239
• Molar Refractivity: 65.8653 cm^3
• Polarizability: 25.356571 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%