4-methyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

Systemtic Name: 4-methyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Openeye Name: 4-methyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid CAS Name: 4-methyl-3-[[[[(E)-3-(3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-methyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Traditional Name: 4-methyl-3-[[(E)-3-(3-nitrophenyl)acryloyl]thiocarbamoylamino]benzoic acid Formula: C18H15N3O5S MolecularWeight: 385.3938

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H15N3O5S/c1-11-5-7-13(17(23)24)10-15(11)19-18(27)20-16(22)8-6-12-3-2-4-14(9-12)21(25)26/h2-10H,1H3,(H,23,24)(H2,19,20,22,27)/b8-6+