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

• ChemBase ID: 122698
• Molecular Formular: C10H9Cl2NO2S
• Molecular Mass: 278.15496
• Monoisotopic Mass: 276.97310489
• SMILES: C1(N[C@H](C(=O)O)CS1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)[C@@H]1CSC(N1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H9Cl2NO2S/c11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)/t8-,9?/m0/s1
• InChIKey: DYBHDSFTPGYWFY-IENPIDJESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217051
• PubChem CID: 6610556

CALCULATED PROPERTIES

• Acid pKa: 2.406224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68985444
• LogD (pH = 7.4): -0.3073046
• Log P: 0.8071662
• Molar Refractivity: 64.881 cm^3
• Polarizability: 25.90567 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true