(4E)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
Formula:C24H14N2O3ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H14N2O3ClFS |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c(cc1)ccc1F)N(C1=O)c2nc(cccc3)c3s2)/C1=O |
| InChI | InChI=1S/C24H14ClFN2O3S/c25-15-9-5-14(6-10-15)21(29)19-20(13-7-11-16(26)12-8-13)28(23(31)22(19)30)24-27-17-3-1-2-4-18(17)32-24/h1-12,20,29H/t20-/m1/s1 |
| InChIK | HOOPXAOXDINLRV-HXUWFJFHSA-N |
| TotalMolweight | 464.903 |
| Molweight | 464.903 |
| MonoisotopicMass | 464.039768 |
| CLogP | 4.9435 |
| CLogS | -6.01 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 317.92 |
| Relative PSA | 0.23295 |
| PolarSurfaceArea | 98.74 |
| Druglikeness | -1.4499 |
| 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 |
Click to Load Molecule:
1 - (4E)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off