(5Z)-2-benzyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Formula:C23H14N3O2F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5Z)-2-benzyl-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 | (5Z)-2-benzyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one |
| MolecularFormula | C23H14N3O2F3S |
| Smiles | O=C1n2nc(Cc3ccccc3)nc2S/C1=C\c1ccc(-c2cc(C(F)(F)F)ccc2)o1 |
| InChI | InChI=1S/C23H14F3N3O2S/c24-23(25,26)16-8-4-7-15(12-16)18-10-9-17(31-18)13-19-21(30)29-22(32-19)27-20(28-29)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2 |
| InChIK | WWCQFSKHRJUFNN-UHFFFAOYSA-N |
| TotalMolweight | 453.443 |
| Molweight | 453.443 |
| MonoisotopicMass | 453.075881 |
| CLogP | 5.205 |
| CLogS | -6.638 |
| H Acceptors | 5 |
| TotalSurfaceArea | 318.62 |
| Relative PSA | 0.23053 |
| PolarSurfaceArea | 86.22 |
| Druglikeness | -1.8521 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (5Z)-2-benzyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one | 2 - (5Z)-2-benzyl-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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