(5E)-3-(anilinomethyl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C17H13N2O2ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(5E)-3-(anilinomethyl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-(anilinomethyl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C17H13N2O2ClS |
| Smiles | O=C(/C(/S1)=C\c(cccc2)c2Cl)N(CNc2ccccc2)C1=O |
| InChI | InChI=1S/C17H13ClN2O2S/c18-14-9-5-4-6-12(14)10-15-16(21)20(17(22)23-15)11-19-13-7-2-1-3-8-13/h1-10,19H,11H2 |
| InChIK | JHOJZPYNFCXTFQ-UHFFFAOYSA-N |
| TotalMolweight | 344.821 |
| Molweight | 344.821 |
| MonoisotopicMass | 344.038625 |
| CLogP | 3.5097 |
| CLogS | -5.344 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 248.16 |
| Relative PSA | 0.23606 |
| PolarSurfaceArea | 74.71 |
| Druglikeness | 3.829 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | methanediamine; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (5E)-3-(anilinomethyl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-(anilinomethyl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
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