4-cyano-5-{[2-(trifluoromethyl)phenyl]amino}-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 96092
• Molecular Formular: C15H15F3N3O3PS2
• Molecular Mass: 437.3968706
• Monoisotopic Mass: 437.02445465
• SMILES: n1c(c(c(s1)Nc1ccccc1C(F)(F)F)C#N)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nsc(c1C#N)Nc1ccccc1C(F)(F)F)OCC
• InChI: InChI=1S/C15H15F3N3O3PS2/c1-3-22-25(26,23-4-2)24-13-10(9-19)14(27-21-13)20-12-8-6-5-7-11(12)15(16,17)18/h5-8,20H,3-4H2,1-2H3
• InChIKey: DCLNWQNMWQISES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-5-{[2-(trifluoromethyl)phenyl]amino}-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 4-cyano-5-{[2-(trifluoromethyl)phenyl]amino}-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: 3-[(diethoxyphosphorothioyl)oxy]-5-[2-(trifluoromethyl)anilino]isothiazole-4-carbonitrile

Database IDs

• MDL Number: MFCD00125212
• PubChem SID: 162082741
• PubChem CID: 2780951

CALCULATED PROPERTIES

• Acid pKa: 10.939075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2791576
• LogD (pH = 7.4): 5.2790375
• Log P: 5.2791595
• Molar Refractivity: 100.9604 cm^3
• Polarizability: 38.074368 Å^3
• Polar Surface Area: 76.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false