(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
Formula:C24H14N2O3FIS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)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-(4-iodophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H14N2O3FIS |
| Smiles | O/C(/c1ccccc1)=C(\C(c(cc1)ccc1I)N(C1=O)c2nc(ccc(F)c3)c3s2)/C1=O |
| InChI | InChI=1S/C24H14FIN2O3S/c25-15-8-11-17-18(12-15)32-24(27-17)28-20(13-6-9-16(26)10-7-13)19(22(30)23(28)31)21(29)14-4-2-1-3-5-14/h1-12,20,29H/t20-/m1/s1 |
| InChIK | PJXPXTVPBKFWFC-HXUWFJFHSA-N |
| TotalMolweight | 556.35 |
| Molweight | 556.35 |
| MonoisotopicMass | 555.975389 |
| CLogP | 4.7746 |
| CLogS | -6.29 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 328.78 |
| Relative PSA | 0.22526 |
| PolarSurfaceArea | 98.74 |
| Druglikeness | -1.0447 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| 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-(4-iodophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
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