(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
Formula:C16H16N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C16H16N2O5S |
| Smiles | O=C(/C(/S1)=C\c(cc2)cc3c2OCO3)N(CN2CCOCC2)C1=O |
| InChI | InChI=1S/C16H16N2O5S/c19-15-14(8-11-1-2-12-13(7-11)23-10-22-12)24-16(20)18(15)9-17-3-5-21-6-4-17/h1-2,7-8H,3-6,9-10H2 |
| InChIK | BVHUUKAPHDVJOO-UHFFFAOYSA-N |
| TotalMolweight | 348.378 |
| Molweight | 348.378 |
| MonoisotopicMass | 348.077993 |
| CLogP | 1.5419 |
| CLogS | -3.517 |
| H Acceptors | 7 |
| TotalSurfaceArea | 243.62 |
| Relative PSA | 0.33113 |
| PolarSurfaceArea | 93.61 |
| Druglikeness | 3.9416 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | methanediamine; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
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