methyl 2-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 2-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: methyl 2-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)carbamothioylamino]benzoate CAS Name: 2-[[[[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzoate Traditional Name: 2-[(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=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O5S/c1-29-19(26)14-6-2-3-7-15(14)21-20(30)22-18(25)13-8-9-16(17(12-13)24(27)28)23-10-4-5-11-23/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,21,22,25,30)