(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C23H13N3O3ClFS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H13N3O3ClFS |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c1cnccc1)N(C1=O)c2nc(ccc(F)c3)c3s2)/C1=O |
| InChI | InChI=1S/C23H13ClFN3O3S/c24-14-5-3-12(4-6-14)20(29)18-19(13-2-1-9-26-11-13)28(22(31)21(18)30)23-27-16-8-7-15(25)10-17(16)32-23/h1-11,19,29H/t19-/m1/s1 |
| InChIK | VXAAIIUVEGIBDJ-LJQANCHMSA-N |
| TotalMolweight | 465.891 |
| Molweight | 465.891 |
| MonoisotopicMass | 465.035017 |
| CLogP | 3.9426 |
| CLogS | -5.215 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 316.68 |
| Relative PSA | 0.2685 |
| PolarSurfaceArea | 111.63 |
| Druglikeness | -1.4499 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
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