2-[4-[2-tert-butyl-3-(2,2-dimethylpropyl)-5-nitro-imidazol-4-yl]sulfanyl-3,5-dimethyl-phenoxy]ethanoic acid

Systemtic Name: 2-[4-[2-tert-butyl-3-(2,2-dimethylpropyl)-5-nitro-imidazol-4-yl]sulfanyl-3,5-dimethyl-phenoxy]ethanoic acid Openeye Name: 2-[4-[2-tert-butyl-3-(2,2-dimethylpropyl)-5-nitro-imidazol-4-yl]sulfanyl-3,5-dimethyl-phenoxy]acetic acid CAS Name: 2-[4-[[2-tert-butyl-3-(2,2-dimethylpropyl)-5-nitro-4-imidazolyl]thio]-3,5-dimethylphenoxy]acetic acid IUPAC Name: 2-[4-[2-tert-butyl-3-(2,2-dimethylpropyl)-5-nitroimidazol-4-yl]sulfanyl-3,5-dimethylphenoxy]acetic acid Traditional Name: 2-[4-[(2-tert-butyl-3-neopentyl-5-nitro-imidazol-4-yl)thio]-3,5-dimethyl-phenoxy]acetic acid Formula: C22H31N3O5S MolecularWeight: 449.56364

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1SC2=C(N=C(N2CC(C)(C)C)C(C)(C)C)[N+](=O)[O-])C)OCC(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1SC2=C(N=C(N2CC(C)(C)C)C(C)(C)C)[N+](=O)[O-])C)OCC(=O)O

InChI

InChI=1S/C22H31N3O5S/c1-13-9-15(30-11-16(26)27)10-14(2)17(13)31-19-18(25(28)29)23-20(22(6,7)8)24(19)12-21(3,4)5/h9-10H,11-12H2,1-8H3,(H,26,27)