5-[(2Z)-2-[(2-bromophenyl)methoxyimino]ethyl]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,2-thiazole-4-carbonitrile
Formula:C19H11N4OBrClF3S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
5-[(2Z)-2-[(2-bromophenyl)methoxyimino]ethyl]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,2-thiazole-4-carbonitrile is not a drug-like molecule.
| MolName | 5-[(2Z)-2-[(2-bromophenyl)methoxyimino]ethyl]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,2-thiazole-4-carbonitrile |
| MolecularFormula | C19H11N4OBrClF3S2 |
| Smiles | N#Cc1c(C/C=N\OCc(cccc2)c2Br)snc1Sc1ncc(C(F)(F)F)cc1Cl |
| InChI | InChI=1S/C19H11BrClF3N4OS2/c20-14-4-2-1-3-11(14)10-29-27-6-5-16-13(8-25)17(28-31-16)30-18-15(21)7-12(9-26-18)19(22,23)24/h1-4,6-7,9H,5,10H2 |
| InChIK | IKHDXSOWIPSNOT-UHFFFAOYSA-N |
| TotalMolweight | 547.806 |
| Molweight | 547.806 |
| MonoisotopicMass | 545.919823 |
| CLogP | 5.9109 |
| CLogS | -5.517 |
| H Acceptors | 5 |
| TotalSurfaceArea | 351.23 |
| Relative PSA | 0.27008 |
| PolarSurfaceArea | 124.7 |
| Druglikeness | -10.995 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 5-[(2Z)-2-[(2-bromophenyl)methoxyimino]ethyl]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,2-thiazole-4-carbonitrile | 2 - 5-[(2Z)-2-[(2-bromophenyl)methoxyimino]ethyl]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,2-thiazole-4-carbonitrile
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