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

Systemtic Name: [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-ethanoylbenzoate Openeye Name: [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate CAS Name: 4-acetylbenzoic 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] 4-acetylbenzoate Traditional Name: 4-acetylbenzoic acid [2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] ester Formula: C21H22N3O3S+ MolecularWeight: 396.48268

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)N=C(S3)N4CC[NH+](CC4)C

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)N=C(S3)N4CC[NH+](CC4)C

InChI

InChI=1S/C21H21N3O3S/c1-14(25)15-3-5-16(6-4-15)20(26)27-17-7-8-18-19(13-17)28-21(22-18)24-11-9-23(2)10-12-24/h3-8,13H,9-12H2,1-2H3/p+1