(5E)-2-[(E)-2-thiophen-2-ylethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Formula:C22H12N3O2F3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5E)-2-[(E)-2-thiophen-2-ylethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is not a drug-like molecule.
| MolName | (5E)-2-[(E)-2-thiophen-2-ylethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one |
| MolecularFormula | C22H12N3O2F3S2 |
| Smiles | O=C1n2nc(/C=C/c3cccs3)nc2S/C1=C/c1ccc(-c2cc(C(F)(F)F)ccc2)o1 |
| InChI | InChI=1S/C22H12F3N3O2S2/c23-22(24,25)14-4-1-3-13(11-14)17-8-6-15(30-17)12-18-20(29)28-21(32-18)26-19(27-28)9-7-16-5-2-10-31-16/h1-12H |
| InChIK | OEABMOPGFKYQER-UHFFFAOYSA-N |
| TotalMolweight | 471.482 |
| Molweight | 471.482 |
| MonoisotopicMass | 471.032301 |
| CLogP | 5.4627 |
| CLogS | -7.073 |
| H Acceptors | 5 |
| TotalSurfaceArea | 327.3 |
| Relative PSA | 0.28662 |
| PolarSurfaceArea | 114.46 |
| Druglikeness | -1.5052 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (5E)-2-[(E)-2-thiophen-2-ylethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one | 2 - (5E)-2-[(E)-2-thiophen-2-ylethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
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