methyl 3-[[(4-nitrophenyl)carbonylamino]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[(4-nitrophenyl)carbonylamino]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[(4-nitrobenzoyl)amino]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[[(4-nitrophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[(4-nitrobenzoyl)amino]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[(4-nitrobenzoyl)amino]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C17H14N4O6S MolecularWeight: 402.38126

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C17H14N4O6S/c1-27-16(24)12-4-2-3-11(9-12)14(22)18-17(28)20-19-15(23)10-5-7-13(8-6-10)21(25)26/h2-9H,1H3,(H,19,23)(H2,18,20,22,28)