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

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

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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=CC(=C2)C(=O)O)Cl

Isomeric SMILES

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

InChI

InChI=1S/C17H12ClN3O5S/c18-13-6-5-11(16(23)24)9-14(13)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)