3-(O-Anisidinomethyl)-5-(3-fluorobenzylidene)-2,4-thiazolidinedione
PubChem CID: 5373288
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| Compound Synonyms | JUGUKIYABPPZCP-MHWRWJLKSA-N, 3-(O-Anisidinomethyl)-5-(3-fluorobenzylidene)-2,4-thiazolidinedione, (5E)-5-(3-Fluorobenzylidene)-3-[(2-methoxyanilino)methyl]-1,3-thiazolidine-2,4-dione # |
|---|---|
| Topological Polar Surface Area | 83.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E)-5-[(3-fluorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-1,3-thiazolidine-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C18H15FN2O3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUGUKIYABPPZCP-MHWRWJLKSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -5.358 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.81 |
| Compound Name | 3-(O-Anisidinomethyl)-5-(3-fluorobenzylidene)-2,4-thiazolidinedione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7521428 |
| Inchi | InChI=1S/C18H15FN2O3S/c1-24-15-8-3-2-7-14(15)20-11-21-17(22)16(25-18(21)23)10-12-5-4-6-13(19)9-12/h2-10,20H,11H2,1H3/b16-10+ |
| Smiles | COC1=CC=CC=C1NCN2C(=O)/C(=C\C3=CC(=CC=C3)F)/SC2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients