5-iodanyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

Systemtic Name: 5-iodanyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Openeye Name: 5-iodo-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid CAS Name: 5-iodo-2-[[[[(E)-3-(3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 5-iodo-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Traditional Name: 5-iodo-2-[[(E)-3-(3-nitrophenyl)acryloyl]thiocarbamoylamino]benzoic acid Formula: C17H12IN3O5S MolecularWeight: 497.26375

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H12IN3O5S/c18-11-5-6-14(13(9-11)16(23)24)19-17(27)20-15(22)7-4-10-2-1-3-12(8-10)21(25)26/h1-9H,(H,23,24)(H2,19,20,22,27)/b7-4+