(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C28H20N2O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C28H20N2O6S |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(Oc2ccccc2)ccc1)N(C1=O)c2nccs2)/C1=O |
| InChI | InChI=1S/C28H20N2O6S/c31-25(18-9-10-21-22(16-18)35-13-12-34-21)23-24(30(27(33)26(23)32)28-29-11-14-37-28)17-5-4-8-20(15-17)36-19-6-2-1-3-7-19/h1-11,14-16,24,31H,12-13H2/t24-/m1/s1 |
| InChIK | HHQFDDHVZLWVMV-XMMPIXPASA-N |
| TotalMolweight | 512.541 |
| Molweight | 512.541 |
| MonoisotopicMass | 512.104208 |
| CLogP | 4.434 |
| CLogS | -6.205 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 365.33 |
| Relative PSA | 0.28484 |
| PolarSurfaceArea | 126.43 |
| Druglikeness | -6.8944 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45946 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 7 |
| 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-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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