2-[(5Z)-5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
Formula:C22H15N4O3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide is a drug-like molecule.
| MolName | 2-[(5Z)-5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide |
| MolecularFormula | C22H15N4O3FS |
| Smiles | N#CCn1c(cccc2)c2c(/C=C(/C(N2CC(Nc(cccc3)c3F)=O)=O)\SC2=O)c1 |
| InChI | InChI=1S/C22H15FN4O3S/c23-16-6-2-3-7-17(16)25-20(28)13-27-21(29)19(31-22(27)30)11-14-12-26(10-9-24)18-8-4-1-5-15(14)18/h1-8,11-12H,10,13H2,(H,25,28) |
| InChIK | ZHBZOSAPCVHXTB-UHFFFAOYSA-N |
| TotalMolweight | 434.45 |
| Molweight | 434.45 |
| MonoisotopicMass | 434.084889 |
| CLogP | 2.3093 |
| CLogS | -4.716 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 316.11 |
| Relative PSA | 0.2912 |
| PolarSurfaceArea | 120.5 |
| Druglikeness | -0.28833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(5Z)-5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide | 2 - 2-[(5Z)-5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
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