7-[(1-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-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-[(1-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-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-[(1-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-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: | D052-0099 |
| Compound Name: | 7-[(1-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-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: | 497.53 |
| Molecular Formula: | C16 H15 N7 O6 S3 |
| Smiles: | Cc1nnc(SCC2CSC3C(C(N3C=2C(O)=O)=O)NC(c2c(cn(C)n2)[N+]([O-])=O)=O)s1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | -0.3468 |
| logD: | -5.6086 |
| logSw: | -1.8002 |
| Hydrogen bond acceptors count: | 16 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 140.554 |
| InChI Key: | MMKOZVUKXAPEPM-UHFFFAOYSA-N |