[6-[(E)-2-(1-benzofuran-2-yl)ethenyl]-4-methyl-2-oxidanylidene-3-thiocyanato-pyridin-1-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[(E)-2-(1-benzofuran-2-yl)ethenyl]-4-methyl-2-oxidanylidene-3-thiocyanato-pyridin-1-yl] 4-methylbenzenesulfonate Openeye Name: [6-[(E)-2-(benzofuran-2-yl)vinyl]-4-methyl-2-oxo-3-thiocyanato-1-pyridyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[(E)-2-(2-benzofuranyl)ethenyl]-4-methyl-2-oxo-3-thiocyanato-1-pyridinyl] ester IUPAC Name: [6-[(E)-2-(1-benzofuran-2-yl)ethenyl]-4-methyl-2-oxo-3-thiocyanatopyridin-1-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[(E)-2-(benzofuran-2-yl)vinyl]-2-keto-4-methyl-3-thiocyanato-1-pyridyl] ester Formula: C24H18N2O5S2 MolecularWeight: 478.54012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)ON2C(=CC(=C(C2=O)SC#N)C)C=CC3=CC4=CC=CC=C4O3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)ON2C(=CC(=C(C2=O)SC#N)C)/C=C/C3=CC4=CC=CC=C4O3

InChI

InChI=1S/C24H18N2O5S2/c1-16-7-11-21(12-8-16)33(28,29)31-26-19(13-17(2)23(24(26)27)32-15-25)9-10-20-14-18-5-3-4-6-22(18)30-20/h3-14H,1-2H3/b10-9+