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

Systemtic Name: ethyl 4-[(2-morpholin-4-yl-5-nitro-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: ethyl 4-[(2-morpholino-5-nitro-benzoyl)carbamothioylamino]benzoate CAS Name: 4-[[[[[2-(4-morpholinyl)-5-nitrophenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate Traditional Name: 4-[(2-morpholino-5-nitro-benzoyl)thiocarbamoylamino]benzoic acid ethyl ester Formula: C21H22N4O6S MolecularWeight: 458.48758

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O6S/c1-2-31-20(27)14-3-5-15(6-4-14)22-21(32)23-19(26)17-13-16(25(28)29)7-8-18(17)24-9-11-30-12-10-24/h3-8,13H,2,9-12H2,1H3,(H2,22,23,26,32)