2-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
Formula:C19H13N2O2FS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is a drug-like molecule.
| MolName | 2-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile |
| MolecularFormula | C19H13N2O2FS2 |
| Smiles | N#CCOc1ccc(/C=C(/C(N2Cc(cc3)ccc3F)=O)\SC2=S)cc1 |
| InChI | InChI=1S/C19H13FN2O2S2/c20-15-5-1-14(2-6-15)12-22-18(23)17(26-19(22)25)11-13-3-7-16(8-4-13)24-10-9-21/h1-8,11H,10,12H2 |
| InChIK | XCAKLQURDBJZRE-UHFFFAOYSA-N |
| TotalMolweight | 384.454 |
| Molweight | 384.454 |
| MonoisotopicMass | 384.040246 |
| CLogP | 2.4979 |
| CLogS | -5.241 |
| H Acceptors | 4 |
| TotalSurfaceArea | 288.06 |
| Relative PSA | 0.2973 |
| PolarSurfaceArea | 110.72 |
| Druglikeness | -1.86 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - 2-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile | 2 - 2-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
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