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

• ChemBase ID: 82585
• Molecular Formular: C8H5Cl2N5S
• Molecular Mass: 274.1298
• Monoisotopic Mass: 272.96427155
• SMILES: n1c(sc(c1Cl)CN/C(=C(/C#N)\N)/C#N)Cl
• Canonical SMILES: N/C(=C(/C#N)\NCc1sc(nc1Cl)Cl)/C#N
• InChI: InChI=1S/C8H5Cl2N5S/c9-7-6(16-8(10)15-7)3-14-5(2-12)4(13)1-11/h14H,3,13H2
• InChIKey: VYNSRLAAYPOEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00107175
• PubChem SID: 162069704
• PubChem CID: 2778789

CALCULATED PROPERTIES

• Acid pKa: 19.461384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7831614
• LogD (pH = 7.4): 0.78316146
• Log P: 0.78316146
• Molar Refractivity: 65.0871 cm^3
• Polarizability: 23.226768 Å^3
• Polar Surface Area: 98.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true