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

Systemtic Name: 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethoxy]benzenecarbonitrile Openeye Name: 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethoxy]benzonitrile CAS Name: 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethoxy]benzonitrile IUPAC Name: 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethoxy]benzonitrile Traditional Name: 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-keto-ethoxy]benzonitrile Formula: C21H21N4O2S+ MolecularWeight: 393.48204

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)COC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)COC4=CC=C(C=C4)C#N

InChI

InChI=1S/C21H20N4O2S/c22-13-16-5-7-17(8-6-16)27-15-21(26)25-11-9-24(10-12-25)14-20-23-18-3-1-2-4-19(18)28-20/h1-8H,9-12,14-15H2/p+1