2-(5-chlorothiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 269800
• Molecular Formular: C8H8ClNO2S2
• Molecular Mass: 249.73762
• Monoisotopic Mass: 248.96849818
• SMILES: N1C(c2sc(cc2)Cl)SCC1C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccc(s1)Cl
• InChI: InChI=1S/C8H8ClNO2S2/c9-6-2-1-5(14-6)7-10-4(3-13-7)8(11)12/h1-2,4,7,10H,3H2,(H,11,12)
• InChIKey: IKBXTCUEVOKTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(5-chlorothiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(5-chlorothiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11186361
• PubChem SID: 164325710
• PubChem CID: 43146897

CALCULATED PROPERTIES

• Acid pKa: 2.7049954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31202805
• LogD (pH = 7.4): -0.673778
• Log P: 0.37575236
• Molar Refractivity: 56.126 cm^3
• Polarizability: 22.776258 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.016

Product Information

• Purity: 95%