methyl 4-[(2-morpholin-4-yl-5-nitro-phenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-[(2-morpholin-4-yl-5-nitro-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: methyl 4-[(2-morpholino-5-nitro-benzoyl)carbamothioylamino]benzoate CAS Name: 4-[[[[[2-(4-morpholinyl)-5-nitrophenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate Traditional Name: 4-[(2-morpholino-5-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=C(C=C1)NC(=S)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3

Isomeric SMILES

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

InChI

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