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

• ChemBase ID: 60001
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: N1[C@@H](C(=O)O)CSC1c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C1SC[C@@H](N1)C(=O)O
• InChI: InChI=1S/C12H15NO4S/c1-16-8-3-7(4-9(5-8)17-2)11-13-10(6-18-11)12(14)15/h3-5,10-11,13H,6H2,1-2H3,(H,14,15)/t10-,11?/m1/s1
• InChIKey: LDAFEDIBZPMXFT-NFJWQWPMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15730787
• PubChem SID: 162025742
• PubChem CID: 51342248

CALCULATED PROPERTIES

• Acid pKa: 2.5807455
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.88360876
• LogD (pH = 7.4): -1.6404179
• Log P: -0.8568542
• Molar Refractivity: 68.1978 cm^3
• Polarizability: 27.142735 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false