N-(2,3-dimethylphenyl)-1,3-thiazolidine-4-carboxamide

• ChemBase ID: 269184
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)C1NCSC1
• Canonical SMILES: Cc1c(NC(=O)C2CSCN2)cccc1C
• InChI: InChI=1S/C12H16N2OS/c1-8-4-3-5-10(9(8)2)14-12(15)11-6-16-7-13-11/h3-5,11,13H,6-7H2,1-2H3,(H,14,15)
• InChIKey: IOQXZBGGGUEHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-1,3-thiazolidine-4-carboxamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-1,3-thiazolidine-4-carboxamide
• Synonyms: N-(2,3-dimethylphenyl)-1,3-thiazolidine-4-carboxamide

Database IDs

• MDL Number: MFCD09940252
• PubChem SID: 164325094
• PubChem CID: 24701188

CALCULATED PROPERTIES

• Acid pKa: 13.473346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.87547356
• LogD (pH = 7.4): 2.1199718
• Log P: 2.2244072
• Molar Refractivity: 69.1838 cm^3
• Polarizability: 26.283518 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%