2-{[(dichloro-1,3-thiazol-5-yl)methyl]amino}-3-{[(2,6-dichlorophenyl)methylidene]amino}but-2-enedinitrile

• ChemBase ID: 82594
• Molecular Formular: C15H7Cl4N5S
• Molecular Mass: 431.12658
• Monoisotopic Mass: 428.91762697
• SMILES: n1c(sc(c1Cl)CN/C(=C(\N=C\c1c(cccc1Cl)Cl)/C#N)/C#N)Cl
• Canonical SMILES: N#C/C(=C(/NCc1sc(nc1Cl)Cl)\C#N)/N=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H7Cl4N5S/c16-9-2-1-3-10(17)8(9)6-22-11(4-20)12(5-21)23-7-13-14(18)24-15(19)25-13/h1-3,6,23H,7H2
• InChIKey: RMJFTIMMRBAMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(dichloro-1,3-thiazol-5-yl)methyl]amino}-3-{[(2,6-dichlorophenyl)methylidene]amino}but-2-enedinitrile
• IUPAC Traditional name: 2-{[(dichloro-1,3-thiazol-5-yl)methyl]amino}-3-{[(2,6-dichlorophenyl)methylidene]amino}but-2-enedinitrile
• Synonyms: 2-[(2,6-dichlorobenzylidene)amino]-3-{[(2,4-dichloro-1,3-thiazol-5-yl)methyl]amino}but-2-enedinitrile

Database IDs

• MDL Number: MFCD00206696
• PubChem SID: 162069713
• PubChem CID: 71299467

CALCULATED PROPERTIES

• Acid pKa: 18.813595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.538795
• LogD (pH = 7.4): 4.5387955
• Log P: 4.5387955
• Molar Refractivity: 104.3737 cm^3
• Polarizability: 37.989876 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true