3-[(6E)-6-[(2,4-dichlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,4,5-trichlorophenyl)propanamide
Formula:C20H11N4O2Cl5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[(6E)-6-[(2,4-dichlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,4,5-trichlorophenyl)propanamide is not a drug-like molecule.
| MolName | 3-[(6E)-6-[(2,4-dichlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,4,5-trichlorophenyl)propanamide |
| MolecularFormula | C20H11N4O2Cl5S |
| Smiles | O=C(CCc(n1C2=O)nnc1S/C2=C/c(ccc(Cl)c1)c1Cl)Nc(c(Cl)c1)cc(Cl)c1Cl |
| InChI | InChI=1S/C20H11Cl5N4O2S/c21-10-2-1-9(11(22)6-10)5-16-19(31)29-17(27-28-20(29)32-16)3-4-18(30)26-15-8-13(24)12(23)7-14(15)25/h1-2,5-8H,3-4H2,(H,26,30) |
| InChIK | XEDMPWJCRXPRIG-UHFFFAOYSA-N |
| TotalMolweight | 548.664 |
| Molweight | 548.664 |
| MonoisotopicMass | 545.904531 |
| CLogP | 6.196 |
| CLogS | -7.585 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 359.78 |
| Relative PSA | 0.23303 |
| PolarSurfaceArea | 102.18 |
| Druglikeness | 3.757 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 3-[(6E)-6-[(2,4-dichlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,4,5-trichlorophenyl)propanamide | 2 - 3-[(6E)-6-[(2,4-dichlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,4,5-trichlorophenyl)propanamide
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