3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanenitrile
Formula:C13H10N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanenitrile is a drug-like molecule.
| MolName | 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanenitrile |
| MolecularFormula | C13H10N2O2S |
| Smiles | N#CCCN(C(/C(/S1)=C/c2ccccc2)=O)C1=O |
| InChI | InChI=1S/C13H10N2O2S/c14-7-4-8-15-12(16)11(18-13(15)17)9-10-5-2-1-3-6-10/h1-3,5-6,9H,4,8H2 |
| InChIK | ROMFZBBIJSONPM-UHFFFAOYSA-N |
| TotalMolweight | 258.3 |
| Molweight | 258.3 |
| MonoisotopicMass | 258.046298 |
| CLogP | 1.8486 |
| CLogS | -3.505 |
| H Acceptors | 4 |
| TotalSurfaceArea | 196.99 |
| Relative PSA | 0.30804 |
| PolarSurfaceArea | 86.47 |
| Druglikeness | -2.6586 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanenitrile | 2 - 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanenitrile
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