(5E)-5-[(2-bromophenyl)methylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Formula:C19H12N3O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(2-bromophenyl)methylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is a drug-like molecule.
| MolName | (5E)-5-[(2-bromophenyl)methylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one |
| MolecularFormula | C19H12N3O3BrS |
| Smiles | O=C1n2nc(C3Oc(cccc4)c4OC3)nc2S/C1=C/c(cccc1)c1Br |
| InChI | InChI=1S/C19H12BrN3O3S/c20-12-6-2-1-5-11(12)9-16-18(24)23-19(27-16)21-17(22-23)15-10-25-13-7-3-4-8-14(13)26-15/h1-9,15H,10H2/t15-/m0/s1 |
| InChIK | QBAIKAJRRZLNOM-HNNXBMFYSA-N |
| TotalMolweight | 442.292 |
| Molweight | 442.292 |
| MonoisotopicMass | 440.978273 |
| CLogP | 3.8221 |
| CLogS | -4.799 |
| H Acceptors | 6 |
| TotalSurfaceArea | 277.34 |
| Relative PSA | 0.28607 |
| PolarSurfaceArea | 91.54 |
| Druglikeness | 2.6839 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (5E)-5-[(2-bromophenyl)methylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one | 2 - (5E)-5-[(2-bromophenyl)methylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
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