(4R,5S,6S)-3-{[1-(4,5-Dihydro-1,3-Thiazol-2-Yl)-3-Azetidinyl]Sulfanyl}-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H21N3O4S2
IUPAC Name (4r,5s,6s)-3-[1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 383.486 g·mol−1
Heat of Formation -373.9 ± 16.7 kJ·mol−1
Dipole Moment 5.19 ± 1.08 D
Volume 442.0 Å 3
Surface Area 370.8 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5s,6s)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-3-[1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-3-[[1-(4,5-dihydrothiazol-2-yl)-3-azetidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-3-[[1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl]thio]-6-(1-hydroxyethyl)-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
InChIKey GXXLUDOKHXEFBQ-YJFSRANCSA-N
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