(6R,7R)-3-[(5-Methyl-1,3,4-Thiadiazol-2-Yl)Sulfanyl]-8-Oxo-7-[(Phenylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C18H16N4O4S3
IUPAC Name (6r,7r)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 448.539 g·mol−1
Heat of Formation -210.2 ± 16.7 kJ·mol−1
Dipole Moment 5.74 ± 1.08 D
Volume 489.02 Å 3
Surface Area 367.47 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -1.43 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-7-(2-phenylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-8-oxo-7-[(1-oxo-2-phenylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-8-keto-3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChIKey IQURDYALUUXKIJ-CZUORRHYSA-N
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