N-(2-methylphenyl)-3-(5-oxopyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxamide

• ChemBase ID: 218191
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: N1([C@@H](C(=O)Nc2c(C)cccc2)CSC1)C(=O)[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CSC[C@@H]1C(=O)Nc1ccccc1C
• InChI: InChI=1S/C16H19N3O3S/c1-10-4-2-3-5-11(10)18-15(21)13-8-23-9-19(13)16(22)12-6-7-14(20)17-12/h2-5,12-13H,6-9H2,1H3,(H,17,20)(H,18,21)/t12-,13+/m0/s1
• InChIKey: BGWVANBHKBNYRW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-3-(5-oxopyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxamide
• IUPAC Traditional name: N-(2-methylphenyl)-3-(5-oxopyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxamide

Database IDs

• PubChem SID: 164274101
• PubChem CID: 25583809

CALCULATED PROPERTIES

• Acid pKa: 11.312536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6546034
• LogD (pH = 7.4): 0.65455693
• Log P: 0.654604
• Molar Refractivity: 89.1526 cm^3
• Polarizability: 33.932034 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds