(4S)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 84628
• Molecular Formular: C10H9ClN2O4S
• Molecular Mass: 288.70746
• Monoisotopic Mass: 287.99715546
• SMILES: [N+](=O)(c1c(ccc(c1)C1N[C@@H](C(=O)O)CS1)Cl)[O-]
• Canonical SMILES: OC(=O)[C@H]1CSC(N1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H9ClN2O4S/c11-6-2-1-5(3-8(6)13(16)17)9-12-7(4-18-9)10(14)15/h1-3,7,9,12H,4H2,(H,14,15)/t7-,9?/m1/s1
• InChIKey: IZIQSYQMPARPGU-YOXFSPIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(4-chloro-3-nitrophenyl)-1,3-thiazolane-4-carboxylic acid

Database IDs

• MDL Number: MFCD00277920
• PubChem SID: 162071744
• PubChem CID: 43831482

CALCULATED PROPERTIES

• Acid pKa: 1.9837105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14572905
• LogD (pH = 7.4): -0.9691727
• Log P: -0.076344766
• Molar Refractivity: 67.4009 cm^3
• Polarizability: 26.003609 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true