5-bromanyl-2-[[(E)-2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]benzoic acid

Systemtic Name: 5-bromanyl-2-[[(E)-2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]benzoic acid Openeye Name: 5-bromo-2-[[(E)-2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]benzoic acid CAS Name: 5-bromo-2-[[(E)-2-cyano-3-[4-(methylthio)phenyl]-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 5-bromo-2-[[(E)-2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]benzoic acid Traditional Name: 5-bromo-2-[[(E)-2-cyano-3-[4-(methylthio)phenyl]acryloyl]amino]benzoic acid Formula: C18H13BrN2O3S MolecularWeight: 417.27642

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C=C(C#N)C(=O)NC2=C(C=C(C=C2)Br)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)/C=C(\C#N)/C(=O)NC2=C(C=C(C=C2)Br)C(=O)O

InChI

InChI=1S/C18H13BrN2O3S/c1-25-14-5-2-11(3-6-14)8-12(10-20)17(22)21-16-7-4-13(19)9-15(16)18(23)24/h2-9H,1H3,(H,21,22)(H,23,24)/b12-8+