3-(4-ethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 271254
• Molecular Formular: C13H15NO4S
• Molecular Mass: 281.3275
• Monoisotopic Mass: 281.07217897
• SMILES: N1(C(C(=O)O)CSC1)C(=O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1CSCC1C(=O)O
• InChI: InChI=1S/C13H15NO4S/c1-2-18-10-5-3-9(4-6-10)12(15)14-8-19-7-11(14)13(16)17/h3-6,11H,2,7-8H2,1H3,(H,16,17)
• InChIKey: OKKNDFQSSBXJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-(4-ethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-[(4-ethoxyphenyl)carbonyl]-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09932101
• PubChem SID: 164327164
• PubChem CID: 24693671

CALCULATED PROPERTIES

• Acid pKa: 3.1551375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.892819
• LogD (pH = 7.4): -2.0264926
• Log P: 1.4265158
• Molar Refractivity: 72.2723 cm^3
• Polarizability: 27.797344 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%