2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]benzenecarbonitrile

Systemtic Name: 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]benzenecarbonitrile Openeye Name: 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]benzonitrile CAS Name: 2-[2-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]phenyl]benzonitrile IUPAC Name: 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]benzonitrile Traditional Name: 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]benzonitrile Formula: C26H23N4OS+ MolecularWeight: 439.55202

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC=CC=C4C5=CC=CC=C5C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC=CC=C4C5=CC=CC=C5C#N

InChI

InChI=1S/C26H22N4OS/c27-17-19-7-1-2-8-20(19)21-9-3-4-10-22(21)26(31)30-15-13-29(14-16-30)18-25-28-23-11-5-6-12-24(23)32-25/h1-12H,13-16,18H2/p+1