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

Systemtic Name: 2-[[(E)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]-5-iodanyl-benzoic acid Openeye Name: 2-[[(E)-3-(4-chloro-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]-5-iodo-benzoic acid CAS Name: 2-[[[[(E)-3-(4-chloro-3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]-5-iodobenzoic acid IUPAC Name: 2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid Traditional Name: 2-[[(E)-3-(4-chloro-3-nitro-phenyl)acryloyl]thiocarbamoylamino]-5-iodo-benzoic acid Formula: C17H11ClIN3O5S MolecularWeight: 531.70881

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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)I)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)I)C(=O)O)[N+](=O)[O-])Cl

InChI

InChI=1S/C17H11ClIN3O5S/c18-12-4-1-9(7-14(12)22(26)27)2-6-15(23)21-17(28)20-13-5-3-10(19)8-11(13)16(24)25/h1-8H,(H,24,25)(H2,20,21,23,28)/b6-2+