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

Systemtic Name: [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 5-nitrothiophene-2-carboxylate Openeye Name: [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 5-nitrothiophene-2-carboxylate CAS Name: 5-nitro-2-thiophenecarboxylic 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-nitrothiophene-2-carboxylate Traditional Name: 5-nitrothiophene-2-carboxylic acid [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] ester Formula: C17H17N4O4S2+ MolecularWeight: 405.47128

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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=C(S4)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C17H16N4O4S2/c1-19-6-8-20(9-7-19)17-18-12-3-2-11(10-14(12)27-17)25-16(22)13-4-5-15(26-13)21(23)24/h2-5,10H,6-9H2,1H3/p+1