[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxidanylidene-ethyl] 4-pyrazol-1-ylbenzoate

Systemtic Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxidanylidene-ethyl] 4-pyrazol-1-ylbenzoate Openeye Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxo-ethyl] 4-pyrazol-1-ylbenzoate CAS Name: 4-(1-pyrazolyl)benzoic acid [2-[methyl-[[4-(methylthio)phenyl]methyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate Traditional Name: 4-pyrazol-1-ylbenzoic acid [2-keto-2-[methyl-[4-(methylthio)benzyl]amino]ethyl] ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=C(C=C1)SC)C(=O)COC(=O)C2=CC=C(C=C2)N3C=CC=N3

Isomeric SMILES

CN(CC1=CC=C(C=C1)SC)C(=O)COC(=O)C2=CC=C(C=C2)N3C=CC=N3

InChI

InChI=1S/C21H21N3O3S/c1-23(14-16-4-10-19(28-2)11-5-16)20(25)15-27-21(26)17-6-8-18(9-7-17)24-13-3-12-22-24/h3-13H,14-15H2,1-2H3