[2-[2-cyanoethyl-(4-fluorophenyl)amino]-2-oxidanylidene-ethyl] 2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoate

Systemtic Name: [2-[2-cyanoethyl-(4-fluorophenyl)amino]-2-oxidanylidene-ethyl] 2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoate Openeye Name: [2-[N-(2-cyanoethyl)-4-fluoro-anilino]-2-oxo-ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate CAS Name: 2-[(1-oxido-2-pyridin-1-iumyl)thio]acetic acid [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate Traditional Name: 2-[(1-oxidopyridin-1-ium-2-yl)thio]acetic acid [2-[N-(2-cyanoethyl)-4-fluoro-anilino]-2-keto-ethyl] ester Formula: C18H16FN3O4S MolecularWeight: 389.400743

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C(=C1)SCC(=O)OCC(=O)N(CCC#N)C2=CC=C(C=C2)F)[O-]

Isomeric SMILES

C1=CC=[N+](C(=C1)SCC(=O)OCC(=O)N(CCC#N)C2=CC=C(C=C2)F)[O-]

InChI

InChI=1S/C18H16FN3O4S/c19-14-5-7-15(8-6-14)21(10-3-9-20)16(23)12-26-18(24)13-27-17-4-1-2-11-22(17)25/h1-2,4-8,11H,3,10,12-13H2