3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione

• ChemBase ID: 266453
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: N1(C(=O)SCC1=O)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C10H10N2O2S/c11-8-3-1-7(2-4-8)5-12-9(13)6-15-10(12)14/h1-4H,5-6,11H2
• InChIKey: APBKQOXUQZQDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione
• Synonyms: 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione

Database IDs

• MDL Number: MFCD09742330
• PubChem SID: 164322363
• PubChem CID: 12052430

CALCULATED PROPERTIES

• Acid pKa: 18.072765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8227246
• LogD (pH = 7.4): 0.841218
• Log P: 0.841459
• Molar Refractivity: 59.7493 cm^3
• Polarizability: 22.51393 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.641

Product Information

• Purity: 95%