(6R,7R)-7-{[(2R)-2-Amino-2-(2-Amino-1,3-Benzothiazol-6-Yl)Acetyl]Amino}-8-Oxo-3-[(1Z)-1-Propen-1-Yl]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C19H19N5O4S2
IUPAC Name (6r,7r)-7-[[(2r)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 445.515 g·mol−1
Heat of Formation -256.4 ± 16.7 kJ·mol−1
Dipole Moment 7.56 ± 1.08 D
Volume 497.19 Å 3
Surface Area 407.5 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -1.08 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2r)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)-1-oxoethyl]amino]-8-oxo-3-[(z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-keto-3-[(z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)ethanoyl]amino]-8-oxo-3-[(z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino(2-amino-6-benzothiazolyl)acetyl)amino)-8-oxo-3-(1-propenyl)-, (6r-(3(z),6alpha,7beta(r*)))-
  • 7-(2-amino-2-(2-aminobenzothiazol-6-yl-acetoamide))-3-(1-propen-1-yl)-3-cephen-4-carboxylic acid
  • bay v 3522
  • bay v-3522
CAS Number(s)
  • 120635-27-0
InChIKey GSPMBQQDLRBMID-AGGBKSKLSA-N
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