(4E)-5-(3-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
Formula:C23H13N3O3BrClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-5-(3-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-5-(3-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C23H13N3O3BrClS |
| Smiles | O/C(/c1ccncc1)=C(\C(c1cccc(Br)c1)N(C1=O)c2nc(ccc(Cl)c3)c3s2)/C1=O |
| InChI | InChI=1S/C23H13BrClN3O3S/c24-14-3-1-2-13(10-14)19-18(20(29)12-6-8-26-9-7-12)21(30)22(31)28(19)23-27-16-5-4-15(25)11-17(16)32-23/h1-11,19,29H/t19-/m1/s1 |
| InChIK | NGRLYYKHLGDLHQ-LJQANCHMSA-N |
| TotalMolweight | 526.797 |
| Molweight | 526.797 |
| MonoisotopicMass | 524.95495 |
| CLogP | 4.567 |
| CLogS | -5.735 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 328.96 |
| Relative PSA | 0.25848 |
| PolarSurfaceArea | 111.63 |
| Druglikeness | -1.8999 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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)-5-(3-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-5-(3-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
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