2-{[(4-chlorophenyl)methylidene]amino}-3-{[(dichloro-1,3-thiazol-5-yl)methyl]amino}but-2-enedinitrile

• ChemBase ID: 82595
• Molecular Formular: C15H8Cl3N5S
• Molecular Mass: 396.68152
• Monoisotopic Mass: 394.95659932
• SMILES: n1c(sc(c1Cl)CN/C(=C(\N=C\c1ccc(cc1)Cl)/C#N)/C#N)Cl
• Canonical SMILES: N#C/C(=C(/N=C/c1ccc(cc1)Cl)\C#N)/NCc1sc(nc1Cl)Cl
• InChI: InChI=1S/C15H8Cl3N5S/c16-10-3-1-9(2-4-10)7-21-11(5-19)12(6-20)22-8-13-14(17)23-15(18)24-13/h1-4,7,22H,8H2
• InChIKey: RTEIEYIGVJJLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methylidene]amino}-3-{[(dichloro-1,3-thiazol-5-yl)methyl]amino}but-2-enedinitrile
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methylidene]amino}-3-{[(dichloro-1,3-thiazol-5-yl)methyl]amino}but-2-enedinitrile
• Synonyms: 2-[(4-chlorobenzylidene)amino]-3-{[(2,4-dichloro-1,3-thiazol-5-yl)methyl]amino}but-2-enedinitrile

Database IDs

• MDL Number: MFCD00107212
• PubChem SID: 162069714
• PubChem CID: 2778809

CALCULATED PROPERTIES

• Acid pKa: 18.814505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9347467
• LogD (pH = 7.4): 3.9347506
• Log P: 3.9347508
• Molar Refractivity: 99.5689 cm^3
• Polarizability: 36.018215 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true