7-[3-(3-methoxy-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-[3-(3-methoxy-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-[3-(3-methoxy-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: | D052-0017 |
| Compound Name: | 7-[3-(3-methoxy-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: | 541.58 |
| Molecular Formula: | C18 H19 N7 O7 S3 |
| Smiles: | Cc1nnc(SCC2CSC3C(C(N3C=2C(O)=O)=O)NC(CCn2cc(c(n2)OC)[N+]([O-])=O)=O)s1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 0.102 |
| logD: | -5.1597 |
| logSw: | -1.9062 |
| Hydrogen bond acceptors count: | 17 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 147.818 |
| InChI Key: | KIRGIRMPUUOEBZ-UHFFFAOYSA-N |