2-[4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Formula:C20H22N2O6S
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]acetic acid 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]acetic acid |
| MolecularFormula | C20H22N2O6S |
| Smiles | OC(COc1ccc(/C=C(\C(N2CC(N3CCCCCC3)=O)=O)/SC2=O)cc1)=O |
| InChI | InChI=1S/C20H22N2O6S/c23-17(21-9-3-1-2-4-10-21)12-22-19(26)16(29-20(22)27)11-14-5-7-15(8-6-14)28-13-18(24)25/h5-8,11H,1-4,9-10,12-13H2,(H,24,25) |
| InChIK | ZMBRJMBPTDUVMB-UHFFFAOYSA-N |
| TotalMolweight | 418.469 |
| Molweight | 418.469 |
| MonoisotopicMass | 418.119858 |
| CLogP | 1.6275 |
| CLogS | -3.211 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 306.49 |
| Relative PSA | 0.32579 |
| PolarSurfaceArea | 129.52 |
| Druglikeness | 0.68586 |
| 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 | 11 |
| Symmetricatoms | 5 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
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