(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
Formula:C23H12N3O3Cl3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C23H12N3O3Cl3S |
| Smiles | O/C(/c1ccncc1)=C(\C(c(cc1)cc(Cl)c1Cl)N(C1=O)c2nc(ccc(Cl)c3)c3s2)/C1=O |
| InChI | InChI=1S/C23H12Cl3N3O3S/c24-13-2-4-16-17(10-13)33-23(28-16)29-19(12-1-3-14(25)15(26)9-12)18(21(31)22(29)32)20(30)11-5-7-27-8-6-11/h1-10,19,30H/t19-/m1/s1 |
| InChIK | QWMUGUFFGQEPJD-LJQANCHMSA-N |
| TotalMolweight | 516.791 |
| Molweight | 516.791 |
| MonoisotopicMass | 514.966493 |
| CLogP | 5.0538 |
| CLogS | -6.373 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 341.17 |
| Relative PSA | 0.24923 |
| PolarSurfaceArea | 111.63 |
| Druglikeness | -0.10992 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42424 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
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