(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-iodophenyl)pyrrolidine-2,3-dione
Formula:C24H13N2O3ClFIS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-iodophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-iodophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H13N2O3ClFIS |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c(cc1)ccc1I)N(C1=O)c2nc(ccc(F)c3)c3s2)/C1=O |
| InChI | InChI=1S/C24H13ClFIN2O3S/c25-14-5-1-13(2-6-14)21(30)19-20(12-3-8-16(27)9-4-12)29(23(32)22(19)31)24-28-17-10-7-15(26)11-18(17)33-24/h1-11,20,30H/t20-/m1/s1 |
| InChIK | ZVVIJRDVEICDSZ-HXUWFJFHSA-N |
| TotalMolweight | 590.795 |
| Molweight | 590.795 |
| MonoisotopicMass | 589.936416 |
| CLogP | 5.3806 |
| CLogS | -7.026 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 344.2 |
| Relative PSA | 0.21517 |
| PolarSurfaceArea | 98.74 |
| Druglikeness | -0.99676 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| 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 | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-iodophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-iodophenyl)pyrrolidine-2,3-dione
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