3-[[(E)-3-(5-bromanyl-2-methoxy-phenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

Systemtic Name: 3-[[(E)-3-(5-bromanyl-2-methoxy-phenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Openeye Name: 3-[[(E)-3-(5-bromo-2-methoxy-phenyl)prop-2-enoyl]carbamothioylamino]benzoic acid CAS Name: 3-[[[[(E)-3-(5-bromo-2-methoxyphenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Traditional Name: 3-[[(E)-3-(5-bromo-2-methoxy-phenyl)acryloyl]thiocarbamoylamino]benzoic acid Formula: C18H15BrN2O4S MolecularWeight: 435.2917

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)C=CC(=O)NC(=S)NC2=CC=CC(=C2)C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)Br)/C=C/C(=O)NC(=S)NC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C18H15BrN2O4S/c1-25-15-7-6-13(19)9-11(15)5-8-16(22)21-18(26)20-14-4-2-3-12(10-14)17(23)24/h2-10H,1H3,(H,23,24)(H2,20,21,22,26)/b8-5+