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

• ChemBase ID: 82584
• Molecular Formular: C8H3Cl2N5S
• Molecular Mass: 272.11392
• Monoisotopic Mass: 270.94862148
• SMILES: n1c(sc(c1Cl)/C=N/C(=C(/C#N)\N)/C#N)Cl
• Canonical SMILES: N/C(=C(/C#N)\N=C\c1sc(nc1Cl)Cl)/C#N
• InChI: InChI=1S/C8H3Cl2N5S/c9-7-6(16-8(10)15-7)3-14-5(2-12)4(13)1-11/h3H,13H2
• InChIKey: DCYCAZZBIURSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03783344
• PubChem SID: 162069703
• PubChem CID: 44118943

CALCULATED PROPERTIES

• Acid pKa: 19.561941
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1736524
• LogD (pH = 7.4): 1.1736525
• Log P: 1.1736525
• Molar Refractivity: 65.3769 cm^3
• Polarizability: 22.823328 Å^3
• Polar Surface Area: 98.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true