(5Z)-5-benzylidene-3-(3-chloro-2-hydroxypropyl)-1,3-thiazolidine-2,4-dione
Formula:C13H12NO3ClS
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(5Z)-5-benzylidene-3-(3-chloro-2-hydroxypropyl)-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-5-benzylidene-3-(3-chloro-2-hydroxypropyl)-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C13H12NO3ClS |
| Smiles | OC(CN(C(/C(/S1)=C/c2ccccc2)=O)C1=O)CCl |
| InChI | InChI=1S/C13H12ClNO3S/c14-7-10(16)8-15-12(17)11(19-13(15)18)6-9-4-2-1-3-5-9/h1-6,10,16H,7-8H2/t10-/m1/s1 |
| InChIK | PQPDFXCCHCUXAG-SNVBAGLBSA-N |
| TotalMolweight | 297.761 |
| Molweight | 297.761 |
| MonoisotopicMass | 297.022641 |
| CLogP | 1.8105 |
| CLogS | -3.359 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 209.55 |
| Relative PSA | 0.28738 |
| PolarSurfaceArea | 82.91 |
| Druglikeness | 5.4635 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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