methyl 2-[(4-morpholin-4-yl-3-nitro-phenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 2-[(4-morpholin-4-yl-3-nitro-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: methyl 2-[(4-morpholino-3-nitro-benzoyl)carbamothioylamino]benzoate CAS Name: 2-[[[[[4-(4-morpholinyl)-3-nitrophenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoate Traditional Name: 2-[(4-morpholino-3-nitro-benzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C20H20N4O6S MolecularWeight: 444.461

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O6S/c1-29-19(26)14-4-2-3-5-15(14)21-20(31)22-18(25)13-6-7-16(17(12-13)24(27)28)23-8-10-30-11-9-23/h2-7,12H,8-11H2,1H3,(H2,21,22,25,31)