S-[1-[(Z)-4-bromanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxidanyl-3-oxidanylidene-but-1-en-2-yl]-1-oxidanidyl-3-(2-phenoxyethanoylamino)azetidin-1-ium-2-yl] methanethioate

Systemtic Name: S-[1-[(Z)-4-bromanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxidanyl-3-oxidanylidene-but-1-en-2-yl]-1-oxidanidyl-3-(2-phenoxyethanoylamino)azetidin-1-ium-2-yl] methanethioate Openeye Name: S-[1-[(1Z)-3-bromo-1-[tert-butoxy(hydroxy)methylene]-2-oxo-propyl]-1-oxido-3-[(2-phenoxyacetyl)amino]azetidin-1-ium-2-yl] methanethioate CAS Name: methanethioic acid S-[1-[(Z)-4-bromo-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-oxobut-1-en-2-yl]-1-oxido-3-[(1-oxo-2-phenoxyethyl)amino]-2-azetidin-1-iumyl] ester IUPAC Name: S-[1-[(Z)-4-bromo-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-oxobut-1-en-2-yl]-1-oxido-3-[(2-phenoxyacetyl)amino]azetidin-1-ium-2-yl] methanethioate Traditional Name: methanethioic acid S-[1-[(Z)-1-(2-bromoacetyl)-2-tert-butoxy-2-hydroxy-vinyl]-1-oxido-3-[(2-phenoxyacetyl)amino]azetidin-1-ium-2-yl] ester Formula: C20H25BrN2O7S MolecularWeight: 517.3907

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=C(C(=O)CBr)[N+]1(CC(C1SC=O)NC(=O)COC2=CC=CC=C2)[O-])O

Isomeric SMILES

CC(C)(C)O/C(=C(/C(=O)CBr)\[N+]1(CC(C1SC=O)NC(=O)COC2=CC=CC=C2)[O-])/O

InChI

InChI=1S/C20H25BrN2O7S/c1-20(2,3)30-19(27)17(15(25)9-21)23(28)10-14(18(23)31-12-24)22-16(26)11-29-13-7-5-4-6-8-13/h4-8,12,14,18,27H,9-11H2,1-3H3,(H,22,26)/b19-17-