(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C21H15N3O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C21H15N3O5S |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cnccc1)N(C1=O)c2nccs2)/C1=O |
| InChI | InChI=1S/C21H15N3O5S/c25-18(12-3-4-14-15(10-12)29-8-7-28-14)16-17(13-2-1-5-22-11-13)24(20(27)19(16)26)21-23-6-9-30-21/h1-6,9-11,17,25H,7-8H2/t17-/m1/s1 |
| InChIK | GWSKUDQUQSXIBT-QGZVFWFLSA-N |
| TotalMolweight | 421.432 |
| Molweight | 421.432 |
| MonoisotopicMass | 421.073242 |
| CLogP | 2.0375 |
| CLogS | -3.113 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 294.33 |
| Relative PSA | 0.35684 |
| PolarSurfaceArea | 130.09 |
| Druglikeness | -6.8944 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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