N-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxamide hydrochloride

• ChemBase ID: 268066
• Molecular Formular: C11H15ClN2O2S
• Molecular Mass: 274.767
• Monoisotopic Mass: 274.05427641
• SMILES: C(=O)(C1NCSC1)Nc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)NC(=O)C1NCSC1.Cl
• InChI: InChI=1S/C11H14N2O2S.ClH/c1-15-9-4-2-8(3-5-9)13-11(14)10-6-16-7-12-10;/h2-5,10,12H,6-7H2,1H3,(H,13,14);1H
• InChIKey: NYNCWESKXAEVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxamide hydrochloride
• Synonyms: N-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16622051
• PubChem SID: 164323976
• PubChem CID: 47003209

CALCULATED PROPERTIES

• Acid pKa: 13.803052
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31206268
• LogD (pH = 7.4): 0.9347728
• Log P: 1.039893
• Molar Refractivity: 65.5646 cm^3
• Polarizability: 25.276121 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%