(5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Formula:C19H12N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is a drug-like molecule.
| MolName | (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one |
| MolecularFormula | C19H12N4O5S |
| Smiles | [O-][N+](c1c(/C=C2/Sc3nc(C4Oc(cccc5)c5OC4)nn3C2=O)cccc1)=O |
| InChI | InChI=1S/C19H12N4O5S/c24-18-16(9-11-5-1-2-6-12(11)23(25)26)29-19-20-17(21-22(18)19)15-10-27-13-7-3-4-8-14(13)28-15/h1-9,15H,10H2/t15-/m0/s1 |
| InChIK | DTFDUCAYCHDZSA-HNNXBMFYSA-N |
| TotalMolweight | 408.393 |
| Molweight | 408.393 |
| MonoisotopicMass | 408.052841 |
| CLogP | 2.1753 |
| CLogS | -4.425 |
| H Acceptors | 9 |
| TotalSurfaceArea | 282.38 |
| Relative PSA | 0.3887 |
| PolarSurfaceArea | 137.36 |
| Druglikeness | -0.53925 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one | 2 - (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
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