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

Systemtic Name: 2-[4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]piperazin-1-ium-1-yl]ethyl 2-bromanylbenzoate Openeye Name: 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 2-bromobenzoate CAS Name: 2-bromobenzoic 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 2-bromobenzoate Traditional Name: 2-bromobenzoic acid 2-[4-(1,1-diketo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl ester Formula: C20H21BrN3O4S+ MolecularWeight: 479.36744

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCOC(=O)C2=CC=CC=C2Br)C3=NS(=O)(=O)C4=CC=CC=C43

Isomeric SMILES

C1CN(CC[NH+]1CCOC(=O)C2=CC=CC=C2Br)C3=NS(=O)(=O)C4=CC=CC=C43

InChI

InChI=1S/C20H20BrN3O4S/c21-17-7-3-1-5-15(17)20(25)28-14-13-23-9-11-24(12-10-23)19-16-6-2-4-8-18(16)29(26,27)22-19/h1-8H,9-14H2/p+1