3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 262899
• Molecular Formular: C14H16ClNO4S
• Molecular Mass: 329.79914
• Monoisotopic Mass: 329.04885668
• SMILES: N1(C(=O)C(Oc2ccc(Cl)cc2)(C)C)C(C(=O)O)CSC1
• Canonical SMILES: O=C(C(Oc1ccc(cc1)Cl)(C)C)N1CSCC1C(=O)O
• InChI: InChI=1S/C14H16ClNO4S/c1-14(2,20-10-5-3-9(15)4-6-10)13(19)16-8-21-7-11(16)12(17)18/h3-6,11H,7-8H2,1-2H3,(H,17,18)
• InChIKey: QSNOWCXXECLALL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00869162
• PubChem SID: 164318809
• PubChem CID: 68834

CALCULATED PROPERTIES

• Acid pKa: 3.497774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50186825
• LogD (pH = 7.4): -0.88036597
• Log P: 2.4956832
• Molar Refractivity: 80.3641 cm^3
• Polarizability: 31.75532 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.842

Product Information

• Purity: 95%