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

Systemtic Name: 2-chloranyl-4-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 2-chloro-4-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)carbamothioylamino]benzoic acid CAS Name: 2-chloro-4-[[[[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-chloro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzoic acid Traditional Name: 2-chloro-4-[(3-nitro-4-pyrrolidino-benzoyl)thiocarbamoylamino]benzoic acid Formula: C19H17ClN4O5S MolecularWeight: 448.88008

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H17ClN4O5S/c20-14-10-12(4-5-13(14)18(26)27)21-19(30)22-17(25)11-3-6-15(16(9-11)24(28)29)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8H2,(H,26,27)(H2,21,22,25,30)