2-[2-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-imidazol-1-yl]ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-[2-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-imidazol-1-yl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[2-[(E)-2-(4-ethylphenyl)vinyl]-5-nitro-imidazol-1-yl]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[2-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1-imidazolyl]ethyl ester IUPAC Name: 2-[2-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[2-[(E)-2-(4-ethylphenyl)vinyl]-5-nitro-imidazol-1-yl]ethyl ester Formula: C22H23N3O5S MolecularWeight: 441.50012

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C=CC2=NC=C(N2CCOS(=O)(=O)C3=CC=C(C=C3)C)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)/C=C/C2=NC=C(N2CCOS(=O)(=O)C3=CC=C(C=C3)C)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O5S/c1-3-18-6-8-19(9-7-18)10-13-21-23-16-22(25(26)27)24(21)14-15-30-31(28,29)20-11-4-17(2)5-12-20/h4-13,16H,3,14-15H2,1-2H3/b13-10+