[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 5-bromanylfuran-2-carboxylate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 5-bromanylfuran-2-carboxylate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 5-bromofuran-2-carboxylate CAS Name: 5-bromo-2-furancarboxylic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate Traditional Name: 5-bromofuran-2-carboxylic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C16H13BrN2O4S MolecularWeight: 409.25442

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC=C(O2)Br)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC=C(O2)Br)C)SC#N

InChI

InChI=1S/C16H13BrN2O4S/c1-9-5-11(24-8-18)6-10(2)15(9)19-14(20)7-22-16(21)12-3-4-13(17)23-12/h3-6H,7H2,1-2H3,(H,19,20)