(2S,5R,6R)-6-({[3-(2-Chloro-6-Fluorophenyl)-5-(Hydroxymethyl)-1,2-Oxazol-4-Yl]Carbonyl}Amino)-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C19H17ClFN3O6S
IUPAC Name (2s,5r,6r)-6-[[3-(2-chloro-6-fluoro-phenyl)-5-(hydroxymethyl)isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 469.871 g·mol−1
Heat of Formation -879.5 ± 16.7 kJ·mol−1
Dipole Moment 7.04 ± 1.08 D
Volume 479.12 Å 3
Surface Area 364.15 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -1.30 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[[3-(2-chloro-6-fluoro-phenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[3-(2-chloro-6-fluoro-phenyl)-5-(hydroxymethyl)isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[3-(2-chloro-6-fluoro-phenyl)-5-methylol-isoxazole-4-carbonyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[[3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2s-(2alpha,5alpha,6beta))-
  • 5-hydroxymethylflucloxacillin
  • 6-(((3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid (2s-(2alpha,5alpha,6beta))-
CAS Number(s)
  • 75524-31-1
InChIKey ZUBWLMQDPXVIGD-JKIFEVAISA-N
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