methyl 2-{2-[3-oxo-8-(pyrrolidin-1-yl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamido}benzoate
Chemical Structure Depiction of
methyl 2-{2-[3-oxo-8-(pyrrolidin-1-yl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamido}benzoate
methyl 2-{2-[3-oxo-8-(pyrrolidin-1-yl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamido}benzoate
Compound characteristics
| Compound ID: | M447-0022 |
| Compound Name: | methyl 2-{2-[3-oxo-8-(pyrrolidin-1-yl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamido}benzoate |
| Molecular Weight: | 453.48 |
| Molecular Formula: | C20 H19 N7 O4 S |
| Smiles: | COC(c1ccccc1NC(CN1C(N2C=Nc3c(C2=N1)sc(n3)N1CCCC1)=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.5856 |
| logD: | 2.5802 |
| logSw: | -3.2469 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 99.527 |
| InChI Key: | XGSZDVGAVXFWGW-UHFFFAOYSA-N |