7-[2-(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-[2-(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-[2-(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: | D052-0019 |
| Compound Name: | 7-[2-(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: | CC(C(NC1C2N(C(=C(CS2)CSc2nnc(C)s2)C(O)=O)C1=O)=O)n1cc(c(n1)OC)[N+]([O-])=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 0.0589 |
| logD: | -5.2028 |
| logSw: | -1.9431 |
| Hydrogen bond acceptors count: | 17 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 147.857 |
| InChI Key: | MVYZRPJQMGMLRD-UHFFFAOYSA-N |