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

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Properties Simple | Detailed

Formula C19H18ClN3O7S
IUPAC Name (2s,5r,6r)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 467.880 g·mol−1
Heat of Formation -820.0 ± 16.7 kJ·mol−1
Dipole Moment 3.73 ± 1.08 D
Volume 492.32 Å 3
Surface Area 389.2 Å 2
HOMO Energy -9.73 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylamino]-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-4,4,7-triketo-3,3-dimethyl-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, 4,4-dioxide, (2s-(2alpha,5alpha,6beta))-
  • 6-(3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)penicillin sulfone
  • cloxacillin sulfone
CAS Number(s)
  • 76788-83-5
InChIKey NVNVYZJTNPZRPA-JKIFEVAISA-N
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