2-[4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
Formula:C20H23N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is a drug-like molecule.
| MolName | 2-[4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide |
| MolecularFormula | C20H23N3O5S |
| Smiles | NC(COc1ccc(/C=C(\C(N2CC(N3CCCCCC3)=O)=O)/SC2=O)cc1)=O |
| InChI | InChI=1S/C20H23N3O5S/c21-17(24)13-28-15-7-5-14(6-8-15)11-16-19(26)23(20(27)29-16)12-18(25)22-9-3-1-2-4-10-22/h5-8,11H,1-4,9-10,12-13H2,(H2,21,24) |
| InChIK | CNIOOQLHGCBACW-UHFFFAOYSA-N |
| TotalMolweight | 417.485 |
| Molweight | 417.485 |
| MonoisotopicMass | 417.135842 |
| CLogP | 1.2297 |
| CLogS | -3.287 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 308.66 |
| Relative PSA | 0.33053 |
| PolarSurfaceArea | 135.31 |
| Druglikeness | 0.92864 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 5 |
| Amides | 3 |
| StereoCon |
Click to Load Molecule:
1 - 2-[4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide | 2 - 2-[4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off