3-[(acetyloxy)methyl]-7-{[4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Chemical Structure Depiction of
3-[(acetyloxy)methyl]-7-{[4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
3-[(acetyloxy)methyl]-7-{[4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Compound characteristics
| Compound ID: | D052-0106 |
| Compound Name: | 3-[(acetyloxy)methyl]-7-{[4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Molecular Weight: | 527.27 |
| Molecular Formula: | C16 H14 Br F3 N4 O6 S |
| Smiles: | CC(=O)OCC1CSC2C(C(N2C=1C(O)=O)=O)NC(c1c(c(C(F)(F)F)nn1C)[Br])=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 0.6559 |
| logD: | -4.9708 |
| logSw: | -1.7383 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 105.011 |
| InChI Key: | KXYQZNHPBBGJLK-UHFFFAOYSA-N |