(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C29H22N2O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C29H22N2O6S |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nccs2)/C1=O |
| InChI | InChI=1S/C29H22N2O6S/c32-26(20-9-10-22-23(16-20)36-13-12-35-22)24-25(31(28(34)27(24)33)29-30-11-14-38-29)19-7-4-8-21(15-19)37-17-18-5-2-1-3-6-18/h1-11,14-16,25,32H,12-13,17H2/t25-/m1/s1 |
| InChIK | IFWYFQMLXCWIDV-RUZDIDTESA-N |
| TotalMolweight | 526.568 |
| Molweight | 526.568 |
| MonoisotopicMass | 526.119858 |
| CLogP | 4.3865 |
| CLogS | -5.249 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 379.09 |
| Relative PSA | 0.2745 |
| PolarSurfaceArea | 126.43 |
| Druglikeness | -6.8944 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47368 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 8 |
| 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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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