3-[(4-aminophenyl)sulfanyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione

• ChemBase ID: 36107
• Molecular Formular: C14H13N3O3S
• Molecular Mass: 303.33632
• Monoisotopic Mass: 303.06776229
• SMILES: N1(c2noc(c2)C)C(=O)CC(C1=O)Sc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)SC1CC(=O)N(C1=O)c1noc(c1)C
• InChI: InChI=1S/C14H13N3O3S/c1-8-6-12(16-20-8)17-13(18)7-11(14(17)19)21-10-4-2-9(15)3-5-10/h2-6,11H,7,15H2,1H3
• InChIKey: VASWTPIXTRIMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)sulfanyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[(4-aminophenyl)sulfanyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione
• Synonyms: 3-[(4-Aminophenyl)thio]-1-(5-methylisoxazol-3-yl)-pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD09669366
• PubChem SID: 160999414
• PubChem CID: 19059024

CALCULATED PROPERTIES

• Acid pKa: 10.755633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2950062
• LogD (pH = 7.4): 1.310948
• Log P: 1.3113489
• Molar Refractivity: 80.6027 cm^3
• Polarizability: 29.821962 Å^3
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false