2-[4-(methoxycarbonyl)phenyl]-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 60345
• Molecular Formular: C12H13NO4S
• Molecular Mass: 267.30092
• Monoisotopic Mass: 267.0565289
• SMILES: C1(NC(CS1)C(=O)O)c1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C1SCC(N1)C(=O)O
• InChI: InChI=1S/C12H13NO4S/c1-17-12(16)8-4-2-7(3-5-8)10-13-9(6-18-10)11(14)15/h2-5,9-10,13H,6H2,1H3,(H,14,15)
• InChIKey: ASAYCBZOZLTZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methoxycarbonyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(methoxycarbonyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-[4-(Methoxycarbonyl)phenyl]-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02111586
• PubChem SID: 162026086
• PubChem CID: 660308

CALCULATED PROPERTIES

• Acid pKa: 2.3234024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6320237
• LogD (pH = 7.4): -1.3448067
• Log P: -0.60371184
• Molar Refractivity: 67.2967 cm^3
• Polarizability: 26.534966 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false