2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 74630
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: N1C(c2c(cc(cc2)OC)O)SC(C1C(=O)O)(C)C
• Canonical SMILES: COc1ccc(c(c1)O)C1NC(C(S1)(C)C)C(=O)O
• InChI: InChI=1S/C13H17NO4S/c1-13(2)10(12(16)17)14-11(19-13)8-5-4-7(18-3)6-9(8)15/h4-6,10-11,14-15H,1-3H3,(H,16,17)
• InChIKey: AVOIFVFKIMECBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00955337
• PubChem SID: 162039549
• PubChem CID: 2737755

CALCULATED PROPERTIES

• Acid pKa: 2.5089157
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.49582645
• LogD (pH = 7.4): -0.7902096
• Log P: -0.4928764
• Molar Refractivity: 72.7169 cm^3
• Polarizability: 28.90832 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true