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

• ChemBase ID: 82592
• Molecular Formular: C13H7Cl2N5S2
• Molecular Mass: 368.26418
• Monoisotopic Mass: 366.95199261
• SMILES: n1c(sc(c1Cl)CN/C(=C(\N=C\c1cccs1)/C#N)/C#N)Cl
• Canonical SMILES: N#C/C(=C(/N=C/c1cccs1)\C#N)/NCc1sc(nc1Cl)Cl
• InChI: InChI=1S/C13H7Cl2N5S2/c14-12-11(22-13(15)20-12)7-19-10(5-17)9(4-16)18-6-8-2-1-3-21-8/h1-3,6,19H,7H2
• InChIKey: ITRLGIDQHGOELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00107211
• PubChem SID: 162069711
• PubChem CID: 2778804

CALCULATED PROPERTIES

• Acid pKa: 18.811785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.243587
• LogD (pH = 7.4): 3.2435875
• Log P: 3.2435875
• Molar Refractivity: 91.654 cm^3
• Polarizability: 32.850693 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true