(5E)-3-(morpholin-4-ylmethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
Formula:C17H18N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-(morpholin-4-ylmethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-(morpholin-4-ylmethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C17H18N2O3S |
| Smiles | O=C(/C(/S1)=C\C=C\c2ccccc2)N(CN2CCOCC2)C1=O |
| InChI | InChI=1S/C17H18N2O3S/c20-16-15(8-4-7-14-5-2-1-3-6-14)23-17(21)19(16)13-18-9-11-22-12-10-18/h1-8H,9-13H2 |
| InChIK | ZLBKXYLXXQSYAS-UHFFFAOYSA-N |
| TotalMolweight | 330.407 |
| Molweight | 330.407 |
| MonoisotopicMass | 330.103813 |
| CLogP | 2.0871 |
| CLogS | -3.118 |
| H Acceptors | 5 |
| TotalSurfaceArea | 249.86 |
| Relative PSA | 0.24282 |
| PolarSurfaceArea | 75.15 |
| Druglikeness | 4.12 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | methanediamine; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (5E)-3-(morpholin-4-ylmethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-(morpholin-4-ylmethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
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