4-chloranyl-3-[(4-ethoxy-3-nitro-phenyl)carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 4-chloranyl-3-[(4-ethoxy-3-nitro-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 4-chloro-3-[(4-ethoxy-3-nitro-benzoyl)carbamothioylamino]benzoic acid CAS Name: 4-chloro-3-[[[[(4-ethoxy-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid Traditional Name: 4-chloro-3-[(4-ethoxy-3-nitro-benzoyl)thiocarbamoylamino]benzoic acid Formula: C17H14ClN3O6S MolecularWeight: 423.82756

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)O)Cl)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)O)Cl)[N+](=O)[O-]

InChI

InChI=1S/C17H14ClN3O6S/c1-2-27-14-6-4-9(8-13(14)21(25)26)15(22)20-17(28)19-12-7-10(16(23)24)3-5-11(12)18/h3-8H,2H2,1H3,(H,23,24)(H2,19,20,22,28)