2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-2-(triphenyl-$l^{5}-phosphanylidene)acetonitrile

• ChemBase ID: 80323
• Molecular Formular: C23H17N2OPS
• Molecular Mass: 400.432641
• Monoisotopic Mass: 400.0799208
• SMILES: N1=C(C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C#N)SCC1=O
• Canonical SMILES: N#CC(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1=NC(=O)CS1
• InChI: InChI=1S/C23H17N2OPS/c24-16-21(23-25-22(26)17-28-23)27(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,17H2
• InChIKey: KOHDWIUZQRMDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-2-(triphenyl-$l^{5}-phosphanylidene)acetonitrile
• IUPAC Traditional name: 2-(4-oxo-5H-1,3-thiazol-2-yl)-2-(triphenyl-$l^{5}-phosphanylidene)acetonitrile
• Synonyms: 2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-2-(1,1,1-triphenyl-lambda~5~-phosphanylidene)acetonitrile

Database IDs

• MDL Number: MFCD00525696
• PubChem SID: 162067443
• PubChem CID: 2776011

CALCULATED PROPERTIES

• Acid pKa: 12.493349
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.784
• LogD (pH = 7.4): 6.7839966
• Log P: 6.784
• Molar Refractivity: 115.0202 cm^3
• Polarizability: 44.672245 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false