[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonylbenzoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonylbenzoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-methylsulfonylbenzoate CAS Name: 4-methylsulfonylbenzoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate Traditional Name: 4-mesylbenzoic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C18H16N2O5S2 MolecularWeight: 404.46004

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)C

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)C

InChI

InChI=1S/C18H16N2O5S2/c1-12-9-14(26-11-19)5-8-16(12)20-17(21)10-25-18(22)13-3-6-15(7-4-13)27(2,23)24/h3-9H,10H2,1-2H3,(H,20,21)