(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C22H15N2O5IS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-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-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H15N2O5IS |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1I)N(C1=O)c2nccs2)/C1=O |
| InChI | InChI=1S/C22H15IN2O5S/c23-14-4-1-12(2-5-14)18-17(20(27)21(28)25(18)22-24-7-10-31-22)19(26)13-3-6-15-16(11-13)30-9-8-29-15/h1-7,10-11,18,26H,8-9H2/t18-/m1/s1 |
| InChIK | BHTITTOKKLTUPI-GOSISDBHSA-N |
| TotalMolweight | 546.336 |
| Molweight | 546.336 |
| MonoisotopicMass | 545.974641 |
| CLogP | 3.4755 |
| CLogS | -4.924 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 321.85 |
| Relative PSA | 0.29225 |
| PolarSurfaceArea | 117.2 |
| Druglikeness | -6.4488 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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