[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-azanyl-4-chloranyl-benzoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-azanyl-4-chloranyl-benzoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 3-amino-4-chloro-benzoate CAS Name: 3-amino-4-chlorobenzoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate Traditional Name: 3-amino-4-chloro-benzoic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C18H16ClN3O3S MolecularWeight: 389.85594

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H16ClN3O3S/c1-10-5-13(26-9-20)6-11(2)17(10)22-16(23)8-25-18(24)12-3-4-14(19)15(21)7-12/h3-7H,8,21H2,1-2H3,(H,22,23)