ethyl 4-[[1-(3-methylsulfanylphenyl)-2,5-bis(oxidanylidene)-4-pyridin-1-ium-1-yl-pyrrol-3-yl]amino]benzoate

Systemtic Name: ethyl 4-[[1-(3-methylsulfanylphenyl)-2,5-bis(oxidanylidene)-4-pyridin-1-ium-1-yl-pyrrol-3-yl]amino]benzoate Openeye Name: ethyl 4-[[1-(3-methylsulfanylphenyl)-2,5-dioxo-4-pyridin-1-ium-1-yl-pyrrol-3-yl]amino]benzoate CAS Name: 4-[[1-[3-(methylthio)phenyl]-2,5-dioxo-4-(1-pyridin-1-iumyl)-3-pyrrolyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[1-(3-methylsulfanylphenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate Traditional Name: 4-[[2,5-diketo-1-[3-(methylthio)phenyl]-4-pyridin-1-ium-1-yl-3-pyrrolin-3-yl]amino]benzoic acid ethyl ester Formula: C25H22N3O4S+ MolecularWeight: 460.52488

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC2=C(C(=O)N(C2=O)C3=CC(=CC=C3)SC)[N+]4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC2=C(C(=O)N(C2=O)C3=CC(=CC=C3)SC)[N+]4=CC=CC=C4

InChI

InChI=1S/C25H21N3O4S/c1-3-32-25(31)17-10-12-18(13-11-17)26-21-22(27-14-5-4-6-15-27)24(30)28(23(21)29)19-8-7-9-20(16-19)33-2/h4-16H,3H2,1-2H3/p+1