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

• ChemBase ID: 84413
• Molecular Formular: C17H22N3O3PS2
• Molecular Mass: 411.478641
• Monoisotopic Mass: 411.08402021
• SMILES: n1c(c(c(s1)Nc1ccc(cc1)C(C)C)C#N)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nsc(c1C#N)Nc1ccc(cc1)C(C)C)OCC
• InChI: InChI=1S/C17H22N3O3PS2/c1-5-21-24(25,22-6-2)23-16-15(11-18)17(26-20-16)19-14-9-7-13(8-10-14)12(3)4/h7-10,12,19H,5-6H2,1-4H3
• InChIKey: XBGZTGONMRTDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00125198
• PubChem SID: 162071529
• PubChem CID: 2782066

CALCULATED PROPERTIES

• Acid pKa: 12.802359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.64632
• LogD (pH = 7.4): 5.646319
• Log P: 5.6463203
• Molar Refractivity: 109.1775 cm^3
• Polarizability: 42.268074 Å^3
• Polar Surface Area: 76.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false