[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C19H18N4O5S MolecularWeight: 414.43502

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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)N(C)C)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C19H18N4O5S/c1-12-8-14(29-11-20)5-6-15(12)21-18(24)10-28-19(25)13-4-7-16(22(2)3)17(9-13)23(26)27/h4-9H,10H2,1-3H3,(H,21,24)