(4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 59999
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: N1[C@@H](C(=O)O)CSC1c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)C1SC[C@@H](N1)C(=O)O
• InChI: InChI=1S/C12H15NO5S/c1-17-8-3-6(4-9(18-2)10(8)14)11-13-7(5-19-11)12(15)16/h3-4,7,11,13-14H,5H2,1-2H3,(H,15,16)/t7-,11?/m1/s1
• InChIKey: RZIREYLLBTUPAS-DKSCNQEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (4S)-2-(4-Hydroxy-3,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD18064676
• PubChem SID: 162064762
• PubChem CID: 51342246

CALCULATED PROPERTIES

• Acid pKa: 2.408647
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2298523
• LogD (pH = 7.4): -2.0153873
• Log P: -1.1916468
• Molar Refractivity: 70.1787 cm^3
• Polarizability: 27.79448 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false