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

Systemtic Name: 3-[[(E)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Openeye Name: 3-[[(E)-3-(4-chloro-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]benzoic acid CAS Name: 3-[[[[(E)-3-(4-chloro-3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Traditional Name: 3-[[(E)-3-(4-chloro-3-nitro-phenyl)acryloyl]thiocarbamoylamino]benzoic acid Formula: C17H12ClN3O5S MolecularWeight: 405.81228

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=S)NC(=O)C=CC2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C17H12ClN3O5S/c18-13-6-4-10(8-14(13)21(25)26)5-7-15(22)20-17(27)19-12-3-1-2-11(9-12)16(23)24/h1-9H,(H,23,24)(H2,19,20,22,27)/b7-5+