[4-[(Z)-2-cyano-3-oxidanylidene-3-(prop-2-enylamino)prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[(Z)-2-cyano-3-oxidanylidene-3-(prop-2-enylamino)prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(Z)-3-(allylamino)-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(Z)-2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(Z)-2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(Z)-3-(allylamino)-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C21H20N2O5S MolecularWeight: 412.4589

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=C(C#N)C(=O)NCC=C)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)/C=C(/C#N)\C(=O)NCC=C)OC

InChI

InChI=1S/C21H20N2O5S/c1-4-11-23-21(24)17(14-22)12-16-7-10-19(20(13-16)27-3)28-29(25,26)18-8-5-15(2)6-9-18/h4-10,12-13H,1,11H2,2-3H3,(H,23,24)/b17-12-