(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
Formula:C21H12N2O5ClFS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C21H12N2O5ClFS |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=C(\C(N2Cc(c(F)ccc3)c3Cl)=O)/SC2=O)o1)=O |
| InChI | InChI=1S/C21H12ClFN2O5S/c22-16-2-1-3-17(23)15(16)11-24-20(26)19(31-21(24)27)10-14-8-9-18(30-14)12-4-6-13(7-5-12)25(28)29/h1-10H,11H2 |
| InChIK | YXQUTXNVUPXFGI-UHFFFAOYSA-N |
| TotalMolweight | 458.852 |
| Molweight | 458.852 |
| MonoisotopicMass | 458.013948 |
| CLogP | 3.8845 |
| CLogS | -7.08 |
| H Acceptors | 7 |
| TotalSurfaceArea | 316.17 |
| Relative PSA | 0.28988 |
| PolarSurfaceArea | 121.64 |
| Druglikeness | -1.1114 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off