3-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 3-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 3-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)carbamothioylamino]benzoic acid CAS Name: 3-[[[[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzoic acid Traditional Name: 3-[(3-nitro-4-pyrrolidino-benzoyl)thiocarbamoylamino]benzoic acid Formula: C19H18N4O5S MolecularWeight: 414.43502

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3=CC=CC(=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3=CC=CC(=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C19H18N4O5S/c24-17(21-19(29)20-14-5-3-4-13(10-14)18(25)26)12-6-7-15(16(11-12)23(27)28)22-8-1-2-9-22/h3-7,10-11H,1-2,8-9H2,(H,25,26)(H2,20,21,24,29)