(5Z)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C28H26N3O3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is not a drug-like molecule.
| MolName | (5Z)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C28H26N3O3FS |
| Smiles | O=C(/C(/S1)=C/c(cc2)ccc2OCc2ccccc2)N(CN(CC2)CCN2c(cc2)ccc2F)C1=O |
| InChI | InChI=1S/C28H26FN3O3S/c29-23-8-10-24(11-9-23)31-16-14-30(15-17-31)20-32-27(33)26(36-28(32)34)18-21-6-12-25(13-7-21)35-19-22-4-2-1-3-5-22/h1-13,18H,14-17,19-20H2 |
| InChIK | QUSCIVOLDWTYKF-UHFFFAOYSA-N |
| TotalMolweight | 503.596 |
| Molweight | 503.596 |
| MonoisotopicMass | 503.16789 |
| CLogP | 4.484 |
| CLogS | -5.808 |
| H Acceptors | 6 |
| TotalSurfaceArea | 373.29 |
| Relative PSA | 0.17204 |
| PolarSurfaceArea | 78.39 |
| Druglikeness | 5.1893 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | methanediamine; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (5Z)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
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