3-(1,3-benzothiazol-2-yl)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
Formula:C23H19N3O4F2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(1,3-benzothiazol-2-yl)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is not a drug-like molecule.
| MolName | 3-(1,3-benzothiazol-2-yl)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide |
| MolecularFormula | C23H19N3O4F2S2 |
| Smiles | O=C(CCc1nc(cccc2)c2s1)NCCN(C(/C(/S1)=C\c(cc2)ccc2OC(F)F)=O)C1=O |
| InChI | InChI=1S/C23H19F2N3O4S2/c24-22(25)32-15-7-5-14(6-8-15)13-18-21(30)28(23(31)34-18)12-11-26-19(29)9-10-20-27-16-3-1-2-4-17(16)33-20/h1-8,13,22H,9-12H2,(H,26,29) |
| InChIK | JXGXTHNPLZTGMM-UHFFFAOYSA-N |
| TotalMolweight | 503.549 |
| Molweight | 503.549 |
| MonoisotopicMass | 503.078503 |
| CLogP | 3.3052 |
| CLogS | -5.145 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 356.27 |
| Relative PSA | 0.31703 |
| PolarSurfaceArea | 142.14 |
| Druglikeness | 2.1849 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 3-(1,3-benzothiazol-2-yl)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide | 2 - 3-(1,3-benzothiazol-2-yl)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
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