2-chloro-5-{4-[(7-methoxy-2-oxo-2H-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid
Chemical Structure Depiction of
2-chloro-5-{4-[(7-methoxy-2-oxo-2H-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid
2-chloro-5-{4-[(7-methoxy-2-oxo-2H-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid
Compound characteristics
| Compound ID: | 8009-2591 |
| Compound Name: | 2-chloro-5-{4-[(7-methoxy-2-oxo-2H-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid |
| Molecular Weight: | 444.85 |
| Molecular Formula: | C20 H13 Cl N2 O6 S |
| Smiles: | CC1/C(=C\c2cc(c3c(c2)SC(=O)O3)OC)C(N(c2ccc(c(c2)C(O)=O)[Cl])N=1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.7465 |
| logD: | -0.0566 |
| logSw: | -4.1378 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 83.382 |
| InChI Key: | CWDOAYXEHRQADW-UHFFFAOYSA-N |