2-[4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]piperazin-1-ium-1-yl]ethyl benzoate

Systemtic Name: 2-[4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]piperazin-1-ium-1-yl]ethyl benzoate Openeye Name: 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl benzoate CAS Name: benzoic acid 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-piperazin-1-iumyl]ethyl ester IUPAC Name: 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl benzoate Traditional Name: benzoic acid 2-[4-(1,1-diketo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl ester Formula: C20H22N3O4S+ MolecularWeight: 400.47138

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCOC(=O)C2=CC=CC=C2)C3=NS(=O)(=O)C4=CC=CC=C43

Isomeric SMILES

C1CN(CC[NH+]1CCOC(=O)C2=CC=CC=C2)C3=NS(=O)(=O)C4=CC=CC=C43

InChI

InChI=1S/C20H21N3O4S/c24-20(16-6-2-1-3-7-16)27-15-14-22-10-12-23(13-11-22)19-17-8-4-5-9-18(17)28(25,26)21-19/h1-9H,10-15H2/p+1