2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
Formula:C12H9NO5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid |
| MolecularFormula | C12H9NO5S |
| Smiles | OC(COc1ccc(/C=C(\C(N2)=O)/SC2=O)cc1)=O |
| InChI | InChI=1S/C12H9NO5S/c14-10(15)6-18-8-3-1-7(2-4-8)5-9-11(16)13-12(17)19-9/h1-5H,6H2,(H,14,15)(H,13,16,17) |
| InChIK | WXMCOLGPDOYHNK-UHFFFAOYSA-N |
| TotalMolweight | 279.271 |
| Molweight | 279.271 |
| MonoisotopicMass | 279.020144 |
| CLogP | 0.5494 |
| CLogS | -2.942 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 196.78 |
| Relative PSA | 0.46331 |
| PolarSurfaceArea | 118 |
| Druglikeness | 3.1761 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid | 2 - 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
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