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

Systemtic Name: 3-[[(E)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]-4-methyl-benzoic acid Openeye Name: 3-[[(E)-3-(4-chloro-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]-4-methyl-benzoic acid CAS Name: 3-[[[[(E)-3-(4-chloro-3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]-4-methylbenzoic acid Traditional Name: 3-[[(E)-3-(4-chloro-3-nitro-phenyl)acryloyl]thiocarbamoylamino]-4-methyl-benzoic acid Formula: C18H14ClN3O5S MolecularWeight: 419.83886

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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(=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C18H14ClN3O5S/c1-10-2-5-12(17(24)25)9-14(10)20-18(28)21-16(23)7-4-11-3-6-13(19)15(8-11)22(26)27/h2-9H,1H3,(H,24,25)(H2,20,21,23,28)/b7-4+