diethyl [({4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl}methyl)sulfanyl](sulfanylidene)phosphonite

• ChemBase ID: 86469
• Molecular Formular: C16H21N2O4PS2
• Molecular Mass: 400.452701
• Monoisotopic Mass: 400.06803579
• SMILES: P(=S)(SCc1ccc(cc1)C(=O)Nc1noc(c1)C)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SCc1ccc(cc1)C(=O)Nc1noc(c1)C)OCC
• InChI: InChI=1S/C16H21N2O4PS2/c1-4-20-23(24,21-5-2)25-11-13-6-8-14(9-7-13)16(19)17-15-10-12(3)22-18-15/h6-10H,4-5,11H2,1-3H3,(H,17,18,19)
• InChIKey: YWBTWVPRTZFQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [({4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl}methyl)sulfanyl](sulfanylidene)phosphonite
• IUPAC Traditional name: diethyl ({4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl}methyl)sulfanyl(sulfanylidene)phosphonite
• Synonyms: N1-(5-methylisoxazol-3-yl)-4-{[(diethoxyphosphorothioyl)thio]methyl}benzamide

Database IDs

• MDL Number: MFCD00177437
• PubChem SID: 162073585
• PubChem CID: 2798992

CALCULATED PROPERTIES

• Acid pKa: 8.418725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.186632
• LogD (pH = 7.4): 4.1494737
• Log P: 4.18713
• Molar Refractivity: 109.1371 cm^3
• Polarizability: 41.09019 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true