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

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (E)-3-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)prop-2-enoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] (E)-3-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)prop-2-enoate CAS Name: (E)-3-(1-cyclopropyl-2,5-dimethyl-3-pyrrolyl)-2-propenoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate Traditional Name: (E)-3-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)acrylic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2CC2)C)C=CC(=O)OCC(=O)NC3=C(C=C(C=C3)SC#N)C

Isomeric SMILES

CC1=CC(=C(N1C2CC2)C)/C=C/C(=O)OCC(=O)NC3=C(C=C(C=C3)SC#N)C

InChI

InChI=1S/C22H23N3O3S/c1-14-10-19(29-13-23)7-8-20(14)24-21(26)12-28-22(27)9-4-17-11-15(2)25(16(17)3)18-5-6-18/h4,7-11,18H,5-6,12H2,1-3H3,(H,24,26)/b9-4+