[2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic 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] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] ester Formula: C21H19N4O4S2+ MolecularWeight: 455.52996

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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=CC5=C(S4)C=CC(=C5)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(S2)C=C(C=C3)OC(=O)C4=CC5=C(S4)C=CC(=C5)[N+](=O)[O-]

InChI

InChI=1S/C21H18N4O4S2/c1-23-6-8-24(9-7-23)21-22-16-4-3-15(12-18(16)31-21)29-20(26)19-11-13-10-14(25(27)28)2-5-17(13)30-19/h2-5,10-12H,6-9H2,1H3/p+1