(6R,7R)-7-({(2E)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-[(Carboxymethoxy)Imino]Acetyl}Amino)-3-Ethynyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H13N5O7S2
IUPAC Name (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethynyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 451.434 g·mol−1
Heat of Formation -410.2 ± 16.7 kJ·mol−1
Dipole Moment 5.56 ± 1.08 D
Volume 468.67 Å 3
Surface Area 399.75 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy 1.92 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-3-ethynyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)ethanoyl]amino]-3-ethynyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-amino-4-thiazolyl)-2-(carboxymethyloxyimino)-1-oxoethyl]amino]-3-ethynyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-3-ethynyl-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-3-ethynyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 3-ethynylcephalosporin
CAS Number(s)
  • 91939-29-6
InChIKey YUABTBPCNNVAOC-VINNURBNSA-N
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