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

• ChemBase ID: 266817
• Molecular Formular: C11H12ClN3OS
• Molecular Mass: 269.75048
• Monoisotopic Mass: 269.0389607
• SMILES: C(=O)(C1NCSC1)Nc1ccc(C#N)cc1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)C1NCSC1.Cl
• InChI: InChI=1S/C11H11N3OS.ClH/c12-5-8-1-3-9(4-2-8)14-11(15)10-6-16-7-13-10;/h1-4,10,13H,6-7H2,(H,14,15);1H
• InChIKey: NJOXRCXGSCHHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040067
• PubChem SID: 164322727
• PubChem CID: 47002837

CALCULATED PROPERTIES

• Acid pKa: 13.0754175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2687751
• LogD (pH = 7.4): 0.9550797
• Log P: 1.0536605
• Molar Refractivity: 64.823 cm^3
• Polarizability: 24.587166 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.175

Product Information

• Purity: 95%