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

Systemtic Name: [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-cyanobenzoate Openeye Name: [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-cyanobenzoate CAS Name: 4-cyanobenzoic 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] 4-cyanobenzoate Traditional Name: 4-cyanobenzoic acid [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] ester Formula: C21H21N4O2S+ MolecularWeight: 393.48204

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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=C(C=C4)C#N

Isomeric SMILES

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

InChI

InChI=1S/C21H20N4O2S/c1-2-24-9-11-25(12-10-24)21-23-18-8-7-17(13-19(18)28-21)27-20(26)16-5-3-15(14-22)4-6-16/h3-8,13H,2,9-12H2,1H3/p+1