(5E)-3-[(2-chlorophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C21H19N2O2ClS
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(5E)-3-[(2-chlorophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C21H19N2O2ClS |
| Smiles | O=C(/C(/S1)=C\c(cc2)ccc2N2CCCC2)N(Cc(cccc2)c2Cl)C1=O |
| InChI | InChI=1S/C21H19ClN2O2S/c22-18-6-2-1-5-16(18)14-24-20(25)19(27-21(24)26)13-15-7-9-17(10-8-15)23-11-3-4-12-23/h1-2,5-10,13H,3-4,11-12,14H2 |
| InChIK | GYEKGFSMPHAOKN-UHFFFAOYSA-N |
| TotalMolweight | 398.913 |
| Molweight | 398.913 |
| MonoisotopicMass | 398.085575 |
| CLogP | 4.2574 |
| CLogS | -5.568 |
| H Acceptors | 4 |
| TotalSurfaceArea | 288.54 |
| Relative PSA | 0.17561 |
| PolarSurfaceArea | 65.92 |
| Druglikeness | 4.5367 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
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