2-[3,5-dimethyl-4-[2-[(4-nitrophenyl)methylideneamino]phenyl]sulfanyl-pyrazol-1-yl]ethyl 4-nitrobenzoate

Systemtic Name: 2-[3,5-dimethyl-4-[2-[(4-nitrophenyl)methylideneamino]phenyl]sulfanyl-pyrazol-1-yl]ethyl 4-nitrobenzoate Openeye Name: 2-[3,5-dimethyl-4-[2-[(4-nitrophenyl)methyleneamino]phenyl]sulfanyl-pyrazol-1-yl]ethyl 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid 2-[3,5-dimethyl-4-[[2-[(4-nitrophenyl)methylideneamino]phenyl]thio]-1-pyrazolyl]ethyl ester IUPAC Name: 2-[3,5-dimethyl-4-[2-[(4-nitrophenyl)methylideneamino]phenyl]sulfanylpyrazol-1-yl]ethyl 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid 2-[3,5-dimethyl-4-[[2-[(4-nitrobenzylidene)amino]phenyl]thio]pyrazol-1-yl]ethyl ester Formula: C27H23N5O6S MolecularWeight: 545.56642

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CCOC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C)SC3=CC=CC=C3N=CC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1CCOC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C)SC3=CC=CC=C3N=CC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C27H23N5O6S/c1-18-26(19(2)30(29-18)15-16-38-27(33)21-9-13-23(14-10-21)32(36)37)39-25-6-4-3-5-24(25)28-17-20-7-11-22(12-8-20)31(34)35/h3-14,17H,15-16H2,1-2H3