(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C22H16N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-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-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H16N2O5S |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccccc1)N(C1=O)c2nccs2)/C1=O |
| InChI | InChI=1S/C22H16N2O5S/c25-19(14-6-7-15-16(12-14)29-10-9-28-15)17-18(13-4-2-1-3-5-13)24(21(27)20(17)26)22-23-8-11-30-22/h1-8,11-12,18,25H,9-10H2/t18-/m1/s1 |
| InChIK | FWNBAZWHZFVRPR-GOSISDBHSA-N |
| TotalMolweight | 420.444 |
| Molweight | 420.444 |
| MonoisotopicMass | 420.077993 |
| CLogP | 3.0384 |
| CLogS | -3.908 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 295.57 |
| Relative PSA | 0.31823 |
| PolarSurfaceArea | 117.2 |
| Druglikeness | -6.8944 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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