(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
Formula:C30H19N2O4FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C30H19N2O4FS |
| Smiles | O/C(/c1ccccc1)=C(\C(c1cc(Oc2ccccc2)ccc1)N(C1=O)c2nc(ccc(F)c3)c3s2)/C1=O |
| InChI | InChI=1S/C30H19FN2O4S/c31-20-14-15-23-24(17-20)38-30(32-23)33-26(19-10-7-13-22(16-19)37-21-11-5-2-6-12-21)25(28(35)29(33)36)27(34)18-8-3-1-4-9-18/h1-17,26,34H/t26-/m1/s1 |
| InChIK | XJURXRBLIGVEGU-AREMUKBSSA-N |
| TotalMolweight | 522.555 |
| Molweight | 522.555 |
| MonoisotopicMass | 522.104956 |
| CLogP | 5.7331 |
| CLogS | -7.571 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 372.26 |
| Relative PSA | 0.22581 |
| PolarSurfaceArea | 107.97 |
| Druglikeness | -1.5321 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42105 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
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