(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
Formula:C23H13N3O3F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H13N3O3F2S |
| Smiles | O/C(/c(cc1)ccc1F)=C(\C(c1ccncc1)N(C1=O)c2nc(ccc(F)c3)c3s2)/C1=O |
| InChI | InChI=1S/C23H13F2N3O3S/c24-14-3-1-13(2-4-14)20(29)18-19(12-7-9-26-10-8-12)28(22(31)21(18)30)23-27-16-6-5-15(25)11-17(16)32-23/h1-11,19,29H/t19-/m1/s1 |
| InChIK | GYBSEPTXTDOZQH-LJQANCHMSA-N |
| TotalMolweight | 449.436 |
| Molweight | 449.436 |
| MonoisotopicMass | 449.064568 |
| CLogP | 3.4374 |
| CLogS | -4.793 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 307.61 |
| Relative PSA | 0.27642 |
| PolarSurfaceArea | 111.63 |
| Druglikeness | -1.5003 |
| Mutagenic | none |
| Tumorigenic | none |
| 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 | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione | 2 - (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
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