7-[2-methyl-3-(4-nitro-1H-pyrazol-1-yl)propanamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Chemical Structure Depiction of
7-[2-methyl-3-(4-nitro-1H-pyrazol-1-yl)propanamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-[2-methyl-3-(4-nitro-1H-pyrazol-1-yl)propanamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Compound characteristics
| Compound ID: | Y508-4524 |
| Compound Name: | 7-[2-methyl-3-(4-nitro-1H-pyrazol-1-yl)propanamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Molecular Weight: | 525.58 |
| Molecular Formula: | C18 H19 N7 O6 S3 |
| Smiles: | CC(Cn1cc(cn1)[N+]([O-])=O)C(NC1C2N(C(=C(CS2)CSc2nnc(C)s2)C(O)=O)C1=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | -0.0945 |
| logD: | -5.3563 |
| logSw: | -1.8283 |
| Hydrogen bond acceptors count: | 16 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 140.276 |
| InChI Key: | KMNKNWDZJLEEIQ-UHFFFAOYSA-N |