(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
Formula:C22H20N3O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C22H20N3O3ClS |
| Smiles | O=C(CN(C(/C(/S1)=C/c(cc2)ccc2Cl)=O)C1=O)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C22H20ClN3O3S/c23-17-8-6-16(7-9-17)14-19-21(28)26(22(29)30-19)15-20(27)25-12-10-24(11-13-25)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2 |
| InChIK | AMLNKDMVYRXQOJ-UHFFFAOYSA-N |
| TotalMolweight | 441.938 |
| Molweight | 441.938 |
| MonoisotopicMass | 441.091389 |
| CLogP | 3.2721 |
| CLogS | -4.342 |
| H Acceptors | 6 |
| TotalSurfaceArea | 316.59 |
| Relative PSA | 0.21245 |
| PolarSurfaceArea | 86.23 |
| Druglikeness | 8.0242 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
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