(4S,5R,6S)-3-(7-{[1-(2-Amino-2-Oxoethyl)-3-Pyridiniumyl]Carbonyl}Imidazo[5,1-B][1,3]Thiazol-2-Yl)-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylate

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Properties Simple | Detailed

Formula C23H20N5O6S
IUPAC Name isocyanatomethyl (4s,5r,6s)-3-[7-(2,3-dihydropyridin-2-ylium-3-ide-5-carbonyl)imidazo[5,1-b]thiazol-6-ium-7a-id-2-yl]-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Molecular Mass 494.500 g·mol−1
Heat of Formation -310.4 ± 16.7 kJ·mol−1
Dipole Moment 28.98 ± 1.08 D
Volume 537.15 Å 3
Surface Area 459.36 Å 2
HOMO Energy -7.28 ± 0.55 eV
LUMO Energy 0.41 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,5r,6s)-3-[7-[1-(2-amino-2-keto-ethyl)pyridin-1-ium-3-carbonyl]imidazo[5,1-b]thiazol-2-yl]-6-(1-hydroxyethyl)-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • (4s,5r,6s)-3-[7-[1-(2-amino-2-oxo-ethyl)pyridin-1-ium-3-carbonyl]imidazo[5,1-b]thiazol-2-yl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • (4s,5r,6s)-3-[7-[1-(2-amino-2-oxo-ethyl)pyridin-1-ium-3-yl]carbonylimidazo[5,1-b][1,3]thiazol-2-yl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • (4s,5r,6s)-3-[7-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • (4s,5r,6s)-3-[7-[[1-(2-amino-2-oxoethyl)-3-pyridin-1-iumyl]-oxomethyl]-2-imidazo[5,1-b]thiazolyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
InChIKey LZKPUSJSJVEXAW-WDXSGGTDSA-N
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