dimethyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]carbothioylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]carbothioylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[4-(4-chlorophenyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[[4-(4-chlorophenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[4-(4-chlorophenyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[4-(4-chlorophenyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H22ClN3O4S MolecularWeight: 447.93508

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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