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

• ChemBase ID: 122729
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: N1[C@H](C(=O)O)CSC1c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CSC(N1)c1ccccc1
• InChI: InChI=1S/C10H11NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,12,13)/t8-,9?/m0/s1
• InChIKey: AZDYQBFYMBALBY-IENPIDJESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217082
• PubChem CID: 11009168

CALCULATED PROPERTIES

• Acid pKa: 2.9001753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5348218
• LogD (pH = 7.4): -1.0541766
• Log P: -0.52645415
• Molar Refractivity: 55.2714 cm^3
• Polarizability: 22.069977 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true