dimethyl 5-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)carbamothioylamino]benzene-1,3-dicarboxylate CAS Name: 5-[[[[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate Traditional Name: 5-[(3-nitro-4-pyrrolidino-benzoyl)thiocarbamoylamino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C22H22N4O7S MolecularWeight: 486.49768

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C22H22N4O7S/c1-32-20(28)14-9-15(21(29)33-2)11-16(10-14)23-22(34)24-19(27)13-5-6-17(18(12-13)26(30)31)25-7-3-4-8-25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H2,23,24,27,34)