(4E,5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
Formula:C24H14N2O3F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C24H14N2O3F2S |
| Smiles | O/C(/c1ccccc1)=C(\[C@H](c(cccc1)c1F)N(C1=O)c2nc(ccc(F)c3)c3s2)/C1=O |
| InChI | InChI=1S/C24H14F2N2O3S/c25-14-10-11-17-18(12-14)32-24(27-17)28-20(15-8-4-5-9-16(15)26)19(22(30)23(28)31)21(29)13-6-2-1-3-7-13/h1-12,20,29H/t20-/m0/s1 |
| InChIK | BTYLXIZFJHYXTB-FQEVSTJZSA-N |
| TotalMolweight | 448.448 |
| Molweight | 448.448 |
| MonoisotopicMass | 448.069319 |
| CLogP | 4.4383 |
| CLogS | -5.588 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 308.85 |
| Relative PSA | 0.23979 |
| PolarSurfaceArea | 98.74 |
| Druglikeness | -1.5003 |
| 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 | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione | 2 - (4E,5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
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