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

Systemtic Name: 2-[4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]piperazin-1-ium-1-yl]ethyl 3-methylbenzoate Openeye Name: 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 3-methylbenzoate CAS Name: 3-methylbenzoic 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-methylbenzoate Traditional Name: 3-methylbenzoic acid 2-[4-(1,1-diketo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl ester Formula: C21H24N3O4S+ MolecularWeight: 414.49796

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)OCC[NH+]2CCN(CC2)C3=NS(=O)(=O)C4=CC=CC=C43

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)OCC[NH+]2CCN(CC2)C3=NS(=O)(=O)C4=CC=CC=C43

InChI

InChI=1S/C21H23N3O4S/c1-16-5-4-6-17(15-16)21(25)28-14-13-23-9-11-24(12-10-23)20-18-7-2-3-8-19(18)29(26,27)22-20/h2-8,15H,9-14H2,1H3/p+1