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

• ChemBase ID: 178522
• Molecular Formular: C7H11NO4S
• Molecular Mass: 205.23154
• Monoisotopic Mass: 205.04087884
• SMILES: C1(CSCN1C(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)N1CSCC1C(=O)O
• InChI: InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)
• InChIKey: XBJWOGLKABXFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-(ethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-Ethyl (-)-3,4-Thiazolidinedicarboxylate; (-)-Carbethoxythiazolidine-4-carboxylic Acid; (-)-3-Ethoxycarbonylthiazolidine-4-dicarboxylic Acid; 3,4-Thiazolidinedicarboxylic Acid 3-Ethyl Ester

Database IDs

• CAS Number: 127657-29-8
• PubChem SID: 164234432
• PubChem CID: 11615393

CALCULATED PROPERTIES

• Acid pKa: 3.6201336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5266278
• LogD (pH = 7.4): -2.9866035
• Log P: 0.3493038
• Molar Refractivity: 46.7622 cm^3
• Polarizability: 18.546125 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T344240

3,4-Thiazolidinedicarboxylic Acid 3-Ethyl Ester is an intermediate in the synthesis of N-Carbethoxy-4-thiazolidinecarboxylic acid useful for treatment of chronic and acute affections of the respiratory system.