(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxidanylidene-4-[4-(phenylmethyl)piperazin-1-ium-1-yl]butanenitrile

Systemtic Name: (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxidanylidene-4-[4-(phenylmethyl)piperazin-1-ium-1-yl]butanenitrile Openeye Name: (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-4-(4-benzylpiperazin-1-ium-1-yl)-3-oxo-butanenitrile CAS Name: (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-4-[4-(phenylmethyl)-1-piperazin-1-iumyl]butanenitrile IUPAC Name: (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-4-(4-benzylpiperazin-1-ium-1-yl)-3-oxobutanenitrile Traditional Name: (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-4-(4-benzylpiperazin-1-ium-1-yl)-3-keto-butyronitrile Formula: C22H23N4OS+ MolecularWeight: 391.50922

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)C(=C2NC3=CC=CC=C3S2)C#N)CC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)/C(=C/2\NC3=CC=CC=C3S2)/C#N)CC4=CC=CC=C4

InChI

InChI=1S/C22H22N4OS/c23-14-18(22-24-19-8-4-5-9-21(19)28-22)20(27)16-26-12-10-25(11-13-26)15-17-6-2-1-3-7-17/h1-9,24H,10-13,15-16H2/p+1/b22-18+