3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-5-[(E)-2-[4-(trifluoromethoxy)anilino]ethenyl]-1,2-thiazole-4-carbonitrile
Formula:C19H9N4OClF6S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-5-[(E)-2-[4-(trifluoromethoxy)anilino]ethenyl]-1,2-thiazole-4-carbonitrile is not a drug-like molecule.
| MolName | 3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-5-[(E)-2-[4-(trifluoromethoxy)anilino]ethenyl]-1,2-thiazole-4-carbonitrile |
| MolecularFormula | C19H9N4OClF6S2 |
| Smiles | N#Cc1c(/C=C/Nc(cc2)ccc2OC(F)(F)F)snc1Sc(ncc(C(F)(F)F)c1)c1Cl |
| InChI | InChI=1S/C19H9ClF6N4OS2/c20-14-7-10(18(21,22)23)9-29-17(14)32-16-13(8-27)15(33-30-16)5-6-28-11-1-3-12(4-2-11)31-19(24,25)26/h1-7,9,28H |
| InChIK | DYEARYJIHQJCFN-UHFFFAOYSA-N |
| TotalMolweight | 522.88 |
| Molweight | 522.88 |
| MonoisotopicMass | 521.981046 |
| CLogP | 5.7991 |
| CLogS | -5.875 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 347.74 |
| Relative PSA | 0.27265 |
| PolarSurfaceArea | 124.37 |
| Druglikeness | -13.497 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-5-[(E)-2-[4-(trifluoromethoxy)anilino]ethenyl]-1,2-thiazole-4-carbonitrile | 2 - 3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-5-[(E)-2-[4-(trifluoromethoxy)anilino]ethenyl]-1,2-thiazole-4-carbonitrile
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