methyl 4-[[4-(2,3-dihydro-1,4-benzodioxin-3-ylcarbonyl)piperazin-1-yl]carbothioylamino]benzoate

Systemtic Name: methyl 4-[[4-(2,3-dihydro-1,4-benzodioxin-3-ylcarbonyl)piperazin-1-yl]carbothioylamino]benzoate Openeye Name: methyl 4-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[2,3-dihydro-1,4-benzodioxin-3-yl(oxo)methyl]-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-(2,3-dihydro-1,4-benzodioxin-3-carbonyl)piperazine-1-carbothioyl]amino]benzoic acid methyl ester Formula: C22H23N3O5S MolecularWeight: 441.50012

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)C(=O)C3COC4=CC=CC=C4O3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)C(=O)C3COC4=CC=CC=C4O3

InChI

InChI=1S/C22H23N3O5S/c1-28-21(27)15-6-8-16(9-7-15)23-22(31)25-12-10-24(11-13-25)20(26)19-14-29-17-4-2-3-5-18(17)30-19/h2-9,19H,10-14H2,1H3,(H,23,31)