(5Z)-5-benzylidene-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione
Formula:C11H9NO3S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(5Z)-5-benzylidene-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-5-benzylidene-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C11H9NO3S |
| Smiles | OCN(C(/C(/S1)=C/c2ccccc2)=O)C1=O |
| InChI | InChI=1S/C11H9NO3S/c13-7-12-10(14)9(16-11(12)15)6-8-4-2-1-3-5-8/h1-6,13H,7H2 |
| InChIK | DGOPALHPKLGTMD-UHFFFAOYSA-N |
| TotalMolweight | 235.262 |
| Molweight | 235.262 |
| MonoisotopicMass | 235.030314 |
| CLogP | 1.2413 |
| CLogS | -3.109 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 167.87 |
| Relative PSA | 0.35873 |
| PolarSurfaceArea | 82.91 |
| Druglikeness | 3.2336 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | formaldehyde aduct; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5Z)-5-benzylidene-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione | 2 - (5Z)-5-benzylidene-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off