4-chloranyl-3-[3-(4-chloranyl-3-nitro-phenyl)prop-2-enoylcarbamothioylamino]benzoic acid

Systemtic Name: 4-chloranyl-3-[3-(4-chloranyl-3-nitro-phenyl)prop-2-enoylcarbamothioylamino]benzoic acid Openeye Name: 4-chloro-3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylcarbamothioylamino]benzoic acid CAS Name: 4-chloro-3-[[[[3-(4-chloro-3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[3-(4-chloro-3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid Traditional Name: 4-chloro-3-[[3-(4-chloro-3-nitro-phenyl)acryloyl]thiocarbamoylamino]benzoic acid Formula: C17H11Cl2N3O5S MolecularWeight: 440.25734

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C=CC(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)O)Cl)[N+](=O)[O-])Cl

Isomeric SMILES

C1=CC(=C(C=C1C=CC(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)O)Cl)[N+](=O)[O-])Cl

InChI

InChI=1S/C17H11Cl2N3O5S/c18-11-5-3-10(16(24)25)8-13(11)20-17(28)21-15(23)6-2-9-1-4-12(19)14(7-9)22(26)27/h1-8H,(H,24,25)(H2,20,21,23,28)