[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-chloranyl-2-nitro-benzoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-chloranyl-2-nitro-benzoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-chloro-2-nitro-benzoate CAS Name: 4-chloro-2-nitrobenzoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate Traditional Name: 4-chloro-2-nitro-benzoic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C17H12ClN3O5S MolecularWeight: 405.81228

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C17H12ClN3O5S/c1-10-6-12(27-9-19)3-5-14(10)20-16(22)8-26-17(23)13-4-2-11(18)7-15(13)21(24)25/h2-7H,8H2,1H3,(H,20,22)