methyl 3-[(3-chlorophenyl)carbonylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate

Systemtic Name: methyl 3-[(3-chlorophenyl)carbonylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate CAS Name: 3-[[[[(3-chlorophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-[4-(phenylmethyl)-1-piperazinyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate Traditional Name: 4-(4-benzylpiperazino)-3-[(3-chlorobenzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C27H27ClN4O3S MolecularWeight: 523.04628

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=S)NC(=O)C4=CC(=CC=C4)Cl

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=S)NC(=O)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C27H27ClN4O3S/c1-35-26(34)21-10-11-24(32-14-12-31(13-15-32)18-19-6-3-2-4-7-19)23(17-21)29-27(36)30-25(33)20-8-5-9-22(28)16-20/h2-11,16-17H,12-15,18H2,1H3,(H2,29,30,33,36)