methyl 3-(2,1,3-benzothiadiazol-5-ylcarbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate

Systemtic Name: methyl 3-(2,1,3-benzothiadiazol-5-ylcarbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-(2,1,3-benzothiadiazole-5-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[2,1,3-benzothiadiazol-5-yl(oxo)methyl]amino]-4-(4-methyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-(2,1,3-benzothiadiazole-5-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 4-(4-methylpiperazin-4-ium-1-yl)-3-(piazthiole-5-carbonylamino)benzoic acid methyl ester Formula: C20H22N5O3S+ MolecularWeight: 412.48538

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=CC4=NSN=C4C=C3

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=CC4=NSN=C4C=C3

InChI

InChI=1S/C20H21N5O3S/c1-24-7-9-25(10-8-24)18-6-4-14(20(27)28-2)12-17(18)21-19(26)13-3-5-15-16(11-13)23-29-22-15/h3-6,11-12H,7-10H2,1-2H3,(H,21,26)/p+1