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

Systemtic Name: ethyl 4-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-[(3-nitro-4-pyrrolidino-benzoyl)thiocarbamoylamino]benzoic acid ethyl ester Formula: C21H22N4O5S MolecularWeight: 442.48818

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O5S/c1-2-30-20(27)14-5-8-16(9-6-14)22-21(31)23-19(26)15-7-10-17(18(13-15)25(28)29)24-11-3-4-12-24/h5-10,13H,2-4,11-12H2,1H3,(H2,22,23,26,31)