methyl 4-morpholin-4-yl-3-[[(E)-3-(4-morpholin-4-yl-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]benzoate

Systemtic Name: methyl 4-morpholin-4-yl-3-[[(E)-3-(4-morpholin-4-yl-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]benzoate Openeye Name: methyl 4-morpholino-3-[[(E)-3-(4-morpholino-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]benzoate CAS Name: 4-(4-morpholinyl)-3-[[[[(E)-3-[4-(4-morpholinyl)-3-nitrophenyl]-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-morpholin-4-yl-3-[[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate Traditional Name: 4-morpholino-3-[[(E)-3-(4-morpholino-3-nitro-phenyl)acryloyl]thiocarbamoylamino]benzoic acid methyl ester Formula: C26H29N5O7S MolecularWeight: 555.60276

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C=CC3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)/C=C/C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-]

InChI

InChI=1S/C26H29N5O7S/c1-36-25(33)19-4-6-21(29-8-12-37-13-9-29)20(17-19)27-26(39)28-24(32)7-3-18-2-5-22(23(16-18)31(34)35)30-10-14-38-15-11-30/h2-7,16-17H,8-15H2,1H3,(H2,27,28,32,39)/b7-3+