dimethyl 2-[[4-(3-chlorophenyl)piperazin-1-yl]carbothioylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[[4-(3-chlorophenyl)piperazin-1-yl]carbothioylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylate CAS Name: 2-[[[4-(3-chlorophenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylate Traditional Name: 2-[[4-(3-chlorophenyl)piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C21H22ClN3O4S MolecularWeight: 447.93508

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=S)N2CCN(CC2)C3=CC(=CC=C3)Cl

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=S)N2CCN(CC2)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C21H22ClN3O4S/c1-28-19(26)14-6-7-17(20(27)29-2)18(12-14)23-21(30)25-10-8-24(9-11-25)16-5-3-4-15(22)13-16/h3-7,12-13H,8-11H2,1-2H3,(H,23,30)