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

Systemtic Name: 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]sulfanylbenzenecarbonitrile Openeye Name: 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanylbenzonitrile CAS Name: 2-[[2-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]phenyl]thio]benzonitrile IUPAC Name: 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanylbenzonitrile Traditional Name: 2-[[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]thio]benzonitrile Formula: C26H23N4OS2+ MolecularWeight: 471.61702

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC=CC=C4SC5=CC=CC=C5C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC=CC=C4SC5=CC=CC=C5C#N

InChI

InChI=1S/C26H22N4OS2/c27-17-19-7-1-4-10-22(19)32-23-11-5-2-8-20(23)26(31)30-15-13-29(14-16-30)18-25-28-21-9-3-6-12-24(21)33-25/h1-12H,13-16,18H2/p+1