(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C25H17N4O3FS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C25H17N4O3FS2 |
| Smiles | O/C(/c(cc1)ccc1F)=C(\C(c1cnccc1)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O |
| InChI | InChI=1S/C25H17FN4O3S2/c26-18-10-8-16(9-11-18)21(31)19-20(17-7-4-12-27-13-17)30(23(33)22(19)32)24-28-29-25(35-24)34-14-15-5-2-1-3-6-15/h1-13,20,31H,14H2/t20-/m1/s1 |
| InChIK | MCKFVEGLOPDIMO-HXUWFJFHSA-N |
| TotalMolweight | 504.565 |
| Molweight | 504.565 |
| MonoisotopicMass | 504.072609 |
| CLogP | 3.8333 |
| CLogS | -5.72 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 356.43 |
| Relative PSA | 0.31841 |
| PolarSurfaceArea | 149.82 |
| Druglikeness | -0.083333 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
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