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

Systemtic Name: dimethyl 5-[[4-(3-hydroxyphenyl)piperazin-1-yl]carbothioylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[4-(3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[[4-(3-hydroxyphenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[4-(3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[4-(3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O5S/c1-28-19(26)14-10-15(20(27)29-2)12-16(11-14)22-21(30)24-8-6-23(7-9-24)17-4-3-5-18(25)13-17/h3-5,10-13,25H,6-9H2,1-2H3,(H,22,30)