(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
Formula:C25H16N3O5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione |
| MolecularFormula | C25H16N3O5ClS |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccncc1)N(C1=O)c2nc(ccc(Cl)c3)c3s2)/C1=O |
| InChI | InChI=1S/C25H16ClN3O5S/c26-15-2-3-16-19(12-15)35-25(28-16)29-21(13-5-7-27-8-6-13)20(23(31)24(29)32)22(30)14-1-4-17-18(11-14)34-10-9-33-17/h1-8,11-12,21,30H,9-10H2/t21-/m1/s1 |
| InChIK | KHUQDNQNGUXFEL-OAQYLSRUSA-N |
| TotalMolweight | 505.937 |
| Molweight | 505.937 |
| MonoisotopicMass | 505.049919 |
| CLogP | 3.8206 |
| CLogS | -5.083 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 344.35 |
| Relative PSA | 0.30501 |
| PolarSurfaceArea | 130.09 |
| Druglikeness | -7.1833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione | 2 - (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
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