(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
Formula:C21H12NO2Cl2FS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is not a drug-like molecule.
| MolName | (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C21H12NO2Cl2FS3 |
| Smiles | O=C(/C(/S1)=C\c2ccc(Sc(cc3)ccc3Cl)s2)N(Cc(c(F)ccc2)c2Cl)C1=O |
| InChI | InChI=1S/C21H12Cl2FNO2S3/c22-12-4-6-13(7-5-12)28-19-9-8-14(29-19)10-18-20(26)25(21(27)30-18)11-15-16(23)2-1-3-17(15)24/h1-10H,11H2 |
| InChIK | BKNDKEYYSUPCDX-UHFFFAOYSA-N |
| TotalMolweight | 496.433 |
| Molweight | 496.433 |
| MonoisotopicMass | 494.939121 |
| CLogP | 6.3656 |
| CLogS | -7.709 |
| H Acceptors | 3 |
| TotalSurfaceArea | 331.66 |
| Relative PSA | 0.2562 |
| PolarSurfaceArea | 116.22 |
| Druglikeness | 3.1588 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
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