(2R,4R)-3-acetyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 57656
• Molecular Formular: C12H12ClNO3S
• Molecular Mass: 285.74658
• Monoisotopic Mass: 285.02264193
• SMILES: c1c(ccc(c1)Cl)[C@H]1SC[C@H](N1C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1[C@@H](CS[C@@H]1c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C12H12ClNO3S/c1-7(15)14-10(12(16)17)6-18-11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)/t10-,11+/m0/s1
• InChIKey: ITFOVUAHECKYBQ-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-3-acetyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (2R,4R)-3-acetyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (2R,4R)-3-Acetyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08276214
• PubChem SID: 162062419
• PubChem CID: 818795

CALCULATED PROPERTIES

• Acid pKa: 3.554825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.055294443
• LogD (pH = 7.4): -1.3640718
• Log P: 1.9942046
• Molar Refractivity: 69.6421 cm^3
• Polarizability: 27.379776 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false