[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate CAS Name: 2,3-dihydro-1,4-benzodioxin-6-carboxylic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate Traditional Name: 2,3-dihydro-1,4-benzodioxin-6-carboxylic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C20H18N2O5S MolecularWeight: 398.43232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC3=C(C=C2)OCCO3)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC3=C(C=C2)OCCO3)C)SC#N

InChI

InChI=1S/C20H18N2O5S/c1-12-7-15(28-11-21)8-13(2)19(12)22-18(23)10-27-20(24)14-3-4-16-17(9-14)26-6-5-25-16/h3-4,7-9H,5-6,10H2,1-2H3,(H,22,23)