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

Systemtic Name: [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate Openeye Name: [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [2-(4-ethyl-1-piperazin-4-iumyl)-1,3-benzothiazol-6-yl] ester IUPAC Name: [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] ester Formula: C20H21N4O4S+ MolecularWeight: 413.47014

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N4O4S/c1-2-22-8-10-23(11-9-22)20-21-17-7-6-16(13-18(17)29-20)28-19(25)14-4-3-5-15(12-14)24(26)27/h3-7,12-13H,2,8-11H2,1H3/p+1