5-bromanyl-2-[[(E)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

Systemtic Name: 5-bromanyl-2-[[(E)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Openeye Name: 5-bromo-2-[[(E)-3-(4-chloro-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]benzoic acid CAS Name: 5-bromo-2-[[[[(E)-3-(4-chloro-3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 5-bromo-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Traditional Name: 5-bromo-2-[[(E)-3-(4-chloro-3-nitro-phenyl)acryloyl]thiocarbamoylamino]benzoic acid Formula: C17H11BrClN3O5S MolecularWeight: 484.70834

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H11BrClN3O5S/c18-10-3-5-13(11(8-10)16(24)25)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)/b6-2+