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

• ChemBase ID: 82593
• Molecular Formular: C15H9Cl2N5S
• Molecular Mass: 362.23646
• Monoisotopic Mass: 360.99557167
• SMILES: n1c(sc(c1Cl)CN/C(=C(\N=C\c1ccccc1)/C#N)/C#N)Cl
• Canonical SMILES: N#C/C(=C(/NCc1sc(nc1Cl)Cl)\C#N)/N=C/c1ccccc1
• InChI: InChI=1S/C15H9Cl2N5S/c16-14-13(23-15(17)22-14)9-21-12(7-19)11(6-18)20-8-10-4-2-1-3-5-10/h1-5,8,21H,9H2
• InChIKey: QUGFRBCDMXDPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00206695
• PubChem SID: 162069712
• PubChem CID: 6369158

CALCULATED PROPERTIES

• Acid pKa: 18.814505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3306987
• LogD (pH = 7.4): 3.330706
• Log P: 3.3307061
• Molar Refractivity: 94.7641 cm^3
• Polarizability: 34.08126 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true