3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
Formula:C21H12N2O3F4S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is a drug-like molecule.
| MolName | 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione |
| MolecularFormula | C21H12N2O3F4S2 |
| Smiles | O=C(CC(C1=O)N(C(/C(/S2)=C\c(cc3)ccc3F)=O)C2=S)N1c1cc(C(F)(F)F)ccc1 |
| InChI | InChI=1S/C21H12F4N2O3S2/c22-13-6-4-11(5-7-13)8-16-19(30)27(20(31)32-16)15-10-17(28)26(18(15)29)14-3-1-2-12(9-14)21(23,24)25/h1-9,15H,10H2/t15-/m0/s1 |
| InChIK | IBIPBNNCCNTNRT-HNNXBMFYSA-N |
| TotalMolweight | 480.461 |
| Molweight | 480.461 |
| MonoisotopicMass | 480.022545 |
| CLogP | 2.8681 |
| CLogS | -5.956 |
| H Acceptors | 5 |
| TotalSurfaceArea | 316.85 |
| Relative PSA | 0.28944 |
| PolarSurfaceArea | 115.08 |
| Druglikeness | -2.4855 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione | 2 - 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
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