(5E)-3-[(4-chlorophenyl)methyl]-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
Formula:C22H12NO3Cl2F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5E)-3-[(4-chlorophenyl)methyl]-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is not a drug-like molecule.
| MolName | (5E)-3-[(4-chlorophenyl)methyl]-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C22H12NO3Cl2F3S |
| Smiles | O=C(/C(/S1)=C\c2ccc(-c(cc3)cc(C(F)(F)F)c3Cl)o2)N(Cc(cc2)ccc2Cl)C1=O |
| InChI | InChI=1S/C22H12Cl2F3NO3S/c23-14-4-1-12(2-5-14)11-28-20(29)19(32-21(28)30)10-15-6-8-18(31-15)13-3-7-17(24)16(9-13)22(25,26)27/h1-10H,11H2 |
| InChIK | RXPZPTNPLUKQTE-UHFFFAOYSA-N |
| TotalMolweight | 498.307 |
| Molweight | 498.307 |
| MonoisotopicMass | 496.986702 |
| CLogP | 6.1596 |
| CLogS | -7.82 |
| H Acceptors | 4 |
| TotalSurfaceArea | 331.03 |
| Relative PSA | 0.18497 |
| PolarSurfaceArea | 75.82 |
| Druglikeness | -1.9211 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - (5E)-3-[(4-chlorophenyl)methyl]-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-[(4-chlorophenyl)methyl]-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
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