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

Systemtic Name: methyl 3-(2,1,3-benzothiadiazol-5-ylcarbonylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate Openeye Name: methyl 3-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate CAS Name: 3-[[[[2,1,3-benzothiadiazol-5-yl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-4-(4-methyl-1-piperazinyl)benzoic acid methyl ester IUPAC Name: methyl 3-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate Traditional Name: 4-(4-methylpiperazino)-3-(piazthiole-5-carbonylthiocarbamoylamino)benzoic acid methyl ester Formula: C21H22N6O3S2 MolecularWeight: 470.56778

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)C3=CC4=NSN=C4C=C3

Isomeric SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)C3=CC4=NSN=C4C=C3

InChI

InChI=1S/C21H22N6O3S2/c1-26-7-9-27(10-8-26)18-6-4-14(20(29)30-2)12-17(18)22-21(31)23-19(28)13-3-5-15-16(11-13)25-32-24-15/h3-6,11-12H,7-10H2,1-2H3,(H2,22,23,28,31)