(5E)-3-[(4-fluorophenyl)methyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C21H18N3O5FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-[(4-fluorophenyl)methyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[(4-fluorophenyl)methyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C21H18N3O5FS |
| Smiles | [O-][N+](c(cc1)cc(/C=C(\C(N2Cc(cc3)ccc3F)=O)/SC2=O)c1N1CCOCC1)=O |
| InChI | InChI=1S/C21H18FN3O5S/c22-16-3-1-14(2-4-16)13-24-20(26)19(31-21(24)27)12-15-11-17(25(28)29)5-6-18(15)23-7-9-30-10-8-23/h1-6,11-12H,7-10,13H2 |
| InChIK | BLGFHWFDAHQYGL-UHFFFAOYSA-N |
| TotalMolweight | 443.454 |
| Molweight | 443.454 |
| MonoisotopicMass | 443.09512 |
| CLogP | 2.0086 |
| CLogS | -4.987 |
| H Acceptors | 8 |
| TotalSurfaceArea | 313.14 |
| Relative PSA | 0.29089 |
| PolarSurfaceArea | 120.97 |
| Druglikeness | -2.557 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5E)-3-[(4-fluorophenyl)methyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-[(4-fluorophenyl)methyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off