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

Systemtic Name: 2-[2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-imidazol-1-yl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[2-[(E)-2-(2-methoxyphenyl)vinyl]-5-nitro-imidazol-1-yl]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1-imidazolyl]ethyl ester IUPAC Name: 2-[2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[2-[(E)-2-(2-methoxyphenyl)vinyl]-5-nitro-imidazol-1-yl]ethyl ester Formula: C21H21N3O6S MolecularWeight: 443.47294

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=CN=C2C=CC3=CC=CC=C3OC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=CN=C2/C=C/C3=CC=CC=C3OC)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O6S/c1-16-7-10-18(11-8-16)31(27,28)30-14-13-23-20(22-15-21(23)24(25)26)12-9-17-5-3-4-6-19(17)29-2/h3-12,15H,13-14H2,1-2H3/b12-9+