(4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C22H15N2O5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-5-(3-bromophenyl)-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-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H15N2O5BrS |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Br)c1)N(C1=O)c2nccs2)/C1=O |
| InChI | InChI=1S/C22H15BrN2O5S/c23-14-3-1-2-12(10-14)18-17(20(27)21(28)25(18)22-24-6-9-31-22)19(26)13-4-5-15-16(11-13)30-8-7-29-15/h1-6,9-11,18,26H,7-8H2/t18-/m1/s1 |
| InChIK | HVYWQCWJQFTVGA-GOSISDBHSA-N |
| TotalMolweight | 499.34 |
| Molweight | 499.34 |
| MonoisotopicMass | 497.988504 |
| CLogP | 3.7636 |
| CLogS | -4.742 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 314.2 |
| Relative PSA | 0.29936 |
| PolarSurfaceArea | 117.2 |
| Druglikeness | -8.6844 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.41935 |
| 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 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-5-(3-bromophenyl)-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-bromophenyl)-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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