[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate CAS Name: (E)-3-(1,3-benzodioxol-5-yl)-2-propenoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate Traditional Name: (E)-3-(1,3-benzodioxol-5-yl)acrylic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C20H16N2O5S MolecularWeight: 396.41644

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C=CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)/C=C/C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C20H16N2O5S/c1-13-8-15(28-11-21)4-5-16(13)22-19(23)10-25-20(24)7-3-14-2-6-17-18(9-14)27-12-26-17/h2-9H,10,12H2,1H3,(H,22,23)/b7-3+