(4E)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C22H14N2O5Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H14N2O5Cl2S |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)cc(Cl)c1Cl)N(C1=O)c2nccs2)/C1=O |
| InChI | InChI=1S/C22H14Cl2N2O5S/c23-13-3-1-11(9-14(13)24)18-17(20(28)21(29)26(18)22-25-5-8-32-22)19(27)12-2-4-15-16(10-12)31-7-6-30-15/h1-5,8-10,18,27H,6-7H2/t18-/m1/s1 |
| InChIK | RVMZCPZAOCQZHD-GOSISDBHSA-N |
| TotalMolweight | 489.334 |
| Molweight | 489.334 |
| MonoisotopicMass | 488.000047 |
| CLogP | 4.2504 |
| CLogS | -5.38 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 326.41 |
| Relative PSA | 0.28817 |
| PolarSurfaceArea | 117.2 |
| Druglikeness | -6.8345 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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