(2S,5R,6R)-6-({[1-(2,6-Dichlorophenyl)-4-Methyl-1H-Pyrazol-5-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 C19H18Cl2N4O4S
IUPAC Name (2s,5r,6r)-6-[[2-(2,6-dichlorophenyl)-4-methyl-pyrazol-2-ium-1-ide-3-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 469.342 g·mol−1
Heat of Formation -409.3 ± 16.7 kJ·mol−1
Dipole Moment 4.92 ± 1.08 D
Volume 492.26 Å 3
Surface Area 365.89 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -1.22 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[[2-(2,6-dichlorophenyl)-4-methyl-pyrazol-3-yl]carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-(2,6-dichlorophenyl)-4-methyl-pyrazole-3-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-(2,6-dichlorophenyl)-4-methyl-pyrazole-3-carbonyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-(2,6-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[[2-(2,6-dichlorophenyl)-4-methyl-3-pyrazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 1-(2,6-dichlorphenyl)-4-methyl-5-pyrasolyl penicillin
  • 6-(1-(2,6-dichlorophenyl)-4-methylpyrazole-5-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
  • prazocillin
CAS Number(s)
  • 15949-72-1
InChIKey XRCKXULNIUSXFZ-HYSWKAIVSA-N
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