[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 3-(4-iodophenyl)sulfanylbutanoate

Systemtic Name: [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 3-(4-iodophenyl)sulfanylbutanoate Openeye Name: [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 3-(4-iodophenyl)sulfanylbutanoate CAS Name: 3-[(4-iodophenyl)thio]butanoic acid [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(4-iodophenyl)sulfanylbutanoate Traditional Name: 3-[(4-iodophenyl)thio]butyric acid [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C20H27IN4O3S2 MolecularWeight: 562.48785

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)OC1CN(C[N+]1(C2=NN=C(S2)C(C)(C)C)[O-])C)SC3=CC=C(C=C3)I

Isomeric SMILES

CC(CC(=O)OC1CN(C[N+]1(C2=NN=C(S2)C(C)(C)C)[O-])C)SC3=CC=C(C=C3)I

InChI

InChI=1S/C20H27IN4O3S2/c1-13(29-15-8-6-14(21)7-9-15)10-17(26)28-16-11-24(5)12-25(16,27)19-23-22-18(30-19)20(2,3)4/h6-9,13,16H,10-12H2,1-5H3