methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: methyl 4-morpholino-3-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)carbamothioylamino]benzoate CAS Name: 4-(4-morpholinyl)-3-[[[[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-morpholino-3-[(3-nitro-4-pyrrolidino-benzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C24H27N5O6S MolecularWeight: 513.56608

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]

InChI

InChI=1S/C24H27N5O6S/c1-34-23(31)17-5-6-19(28-10-12-35-13-11-28)18(14-17)25-24(36)26-22(30)16-4-7-20(21(15-16)29(32)33)27-8-2-3-9-27/h4-7,14-15H,2-3,8-13H2,1H3,(H2,25,26,30,36)