[2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate

Systemtic Name: [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate Openeye Name: [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [2-(4-methyl-1-piperazin-4-iumyl)-1,3-benzothiazol-6-yl] ester IUPAC Name: [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] ester Formula: C19H19N4O4S+ MolecularWeight: 399.44356

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(S2)C=C(C=C3)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(S2)C=C(C=C3)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C19H18N4O4S/c1-21-7-9-22(10-8-21)19-20-16-6-5-15(12-17(16)28-19)27-18(24)13-3-2-4-14(11-13)23(25)26/h2-6,11-12H,7-10H2,1H3/p+1