3-(Acetoxymethyl)-7-{[(2-Amino-1,3-Thiazol-4-Yl)Acetyl]Amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C15H16N4O6S2
IUPAC Name (6r,7r)-3-(acetoxymethyl)-7-[[2-(2-aminothiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 412.441 g·mol−1
Heat of Formation -769.5 ± 16.7 kJ·mol−1
Dipole Moment 3.71 ± 1.08 D
Volume 440.53 Å 3
Surface Area 375.2 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.93 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-(acetoxymethyl)-7-[[2-(2-amino-4-thiazolyl)-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetoxymethyl)-7-[[2-(2-aminothiazol-4-yl)acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetoxymethyl)-7-[[2-(2-aminothiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetyloxymethyl)-7-[2-(2-amino-1,3-thiazol-4-yl)ethanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChIKey CIFZTJFBDLIEOW-ZWNOBZJWSA-N
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