[2-phenyl-4-(triphenylphosphaniumyl)-1,3-thiazol-5-yl]sulfanide

• ChemBase ID: 85243
• Molecular Formular: C27H20NPS2
• Molecular Mass: 453.558161
• Monoisotopic Mass: 453.07747828
• SMILES: n1c(c2ccccc2)sc(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[S-]
• Canonical SMILES: [S-]c1sc(nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H20NPS2/c30-27-25(28-26(31-27)21-13-5-1-6-14-21)29(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
• InChIKey: KIQSVKKPSJTKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-phenyl-4-(triphenylphosphaniumyl)-1,3-thiazol-5-yl]sulfanide
• IUPAC Traditional name: [2-phenyl-4-(triphenylphosphaniumyl)-1,3-thiazol-5-yl]sulfanide
• Synonyms: 2-phenyl-4-(1,1,1-triphenylphosphonio)-1,3-thiazole-5-thiolate

Database IDs

• MDL Number: MFCD00622383
• PubChem SID: 162072359
• PubChem CID: 2795241

CALCULATED PROPERTIES

• Acid pKa: 5.156541
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.14404
• LogD (pH = 7.4): 6.248281
• Log P: 7.615417
• Molar Refractivity: 142.0527 cm^3
• Polarizability: 53.579147 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false