(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C25H18N4O3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C25H18N4O3S2 |
| Smiles | O/C(/c1ccccc1)=C(\C(c1cnccc1)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O |
| InChI | InChI=1S/C25H18N4O3S2/c30-21(17-10-5-2-6-11-17)19-20(18-12-7-13-26-14-18)29(23(32)22(19)31)24-27-28-25(34-24)33-15-16-8-3-1-4-9-16/h1-14,20,30H,15H2/t20-/m1/s1 |
| InChIK | MVCRSHOATWHCJL-HXUWFJFHSA-N |
| TotalMolweight | 486.575 |
| Molweight | 486.575 |
| MonoisotopicMass | 486.082031 |
| CLogP | 3.7325 |
| CLogS | -5.406 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 350.08 |
| Relative PSA | 0.32418 |
| PolarSurfaceArea | 149.82 |
| Druglikeness | 1.2567 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
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