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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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