[2-oxidanylidene-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: [2-[(2-isopropylpyrazol-3-yl)amino]-2-oxo-ethyl] 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid [2-oxo-2-[(2-propan-2-yl-3-pyrazolyl)amino]ethyl] ester IUPAC Name: [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid [2-[(2-isopropylpyrazol-3-yl)amino]-2-keto-ethyl] ester Formula: C22H22N4O5S MolecularWeight: 454.49888

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=NN3C(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=NN3C(C)C)[N+](=O)[O-]

InChI

InChI=1S/C22H22N4O5S/c1-14(2)25-20(10-11-23-25)24-21(27)13-31-22(28)16-6-9-19(18(12-16)26(29)30)32-17-7-4-15(3)5-8-17/h4-12,14H,13H2,1-3H3,(H,24,27)