methyl 3-[[(E)-C-phenyl-N-(phenylsulfonyl)carbonimidoyl]carbamothioylamino]benzoate

Systemtic Name: methyl 3-[[(E)-C-phenyl-N-(phenylsulfonyl)carbonimidoyl]carbamothioylamino]benzoate Openeye Name: methyl 3-[[(E)-N-(benzenesulfonyl)-C-phenyl-carbonimidoyl]carbamothioylamino]benzoate CAS Name: 3-[[[[(E)-benzenesulfonylimino(phenyl)methyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamothioylamino]benzoate Traditional Name: 3-[[(E)-N-besyl-C-phenyl-carbonimidoyl]thiocarbamoylamino]benzoic acid methyl ester Formula: C22H19N3O4S2 MolecularWeight: 453.53396

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)NC(=S)NC(=NS(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=S)N/C(=N/S(=O)(=O)C2=CC=CC=C2)/C3=CC=CC=C3

InChI

InChI=1S/C22H19N3O4S2/c1-29-21(26)17-11-8-12-18(15-17)23-22(30)24-20(16-9-4-2-5-10-16)25-31(27,28)19-13-6-3-7-14-19/h2-15H,1H3,(H2,23,24,25,30)