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

Systemtic Name: methyl 4-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: methyl 4-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)carbamothioylamino]benzoate CAS Name: 4-[[[[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-[(3-nitro-4-pyrrolidino-benzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C20H20N4O5S MolecularWeight: 428.4616

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N4O5S/c1-29-19(26)13-4-7-15(8-5-13)21-20(30)22-18(25)14-6-9-16(17(12-14)24(27)28)23-10-2-3-11-23/h4-9,12H,2-3,10-11H2,1H3,(H2,21,22,25,30)