(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
Formula:C23H20N3O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C23H20N3O3F3S |
| Smiles | O=C(CN(C(/C(/S1)=C\c2cc(C(F)(F)F)ccc2)=O)C1=O)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C23H20F3N3O3S/c24-23(25,26)17-6-4-5-16(13-17)14-19-21(31)29(22(32)33-19)15-20(30)28-11-9-27(10-12-28)18-7-2-1-3-8-18/h1-8,13-14H,9-12,15H2 |
| InChIK | CFZKTOVPCSKAIC-UHFFFAOYSA-N |
| TotalMolweight | 475.49 |
| Molweight | 475.49 |
| MonoisotopicMass | 475.117746 |
| CLogP | 3.5144 |
| CLogS | -4.384 |
| H Acceptors | 6 |
| TotalSurfaceArea | 330.63 |
| Relative PSA | 0.20343 |
| PolarSurfaceArea | 86.23 |
| Druglikeness | 0.81847 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
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