(5Z)-3-(hydroxymethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
Formula:C9H7NO3S2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(5Z)-3-(hydroxymethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-3-(hydroxymethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C9H7NO3S2 |
| Smiles | OCN(C(/C(/S1)=C/c2cccs2)=O)C1=O |
| InChI | InChI=1S/C9H7NO3S2/c11-5-10-8(12)7(15-9(10)13)4-6-2-1-3-14-6/h1-4,11H,5H2 |
| InChIK | GIFWAEOTCKRVPA-UHFFFAOYSA-N |
| TotalMolweight | 241.291 |
| Molweight | 241.291 |
| MonoisotopicMass | 240.986734 |
| CLogP | 1.1079 |
| CLogS | -3.119 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 163.81 |
| Relative PSA | 0.49191 |
| PolarSurfaceArea | 111.15 |
| Druglikeness | 3.7859 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | formaldehyde aduct; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 3 |
| Amides | 1 |
| StereoCon |
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