5-[(E)-2-(4-chloroanilino)ethenyl]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,2-thiazole-4-carbonitrile
Formula:C18H9N4Cl2F3S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
5-[(E)-2-(4-chloroanilino)ethenyl]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,2-thiazole-4-carbonitrile is not a drug-like molecule.
| MolName | 5-[(E)-2-(4-chloroanilino)ethenyl]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,2-thiazole-4-carbonitrile |
| MolecularFormula | C18H9N4Cl2F3S2 |
| Smiles | N#Cc1c(/C=C/Nc(cc2)ccc2Cl)snc1Sc(ncc(C(F)(F)F)c1)c1Cl |
| InChI | InChI=1S/C18H9Cl2F3N4S2/c19-11-1-3-12(4-2-11)25-6-5-15-13(8-24)16(27-29-15)28-17-14(20)7-10(9-26-17)18(21,22)23/h1-7,9,25H |
| InChIK | NWFVPILOEQKSHT-UHFFFAOYSA-N |
| TotalMolweight | 473.329 |
| Molweight | 473.329 |
| MonoisotopicMass | 471.959774 |
| CLogP | 5.3061 |
| CLogS | -5.588 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 323.7 |
| Relative PSA | 0.262 |
| PolarSurfaceArea | 115.14 |
| Druglikeness | -9.9115 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 5-[(E)-2-(4-chloroanilino)ethenyl]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,2-thiazole-4-carbonitrile | 2 - 5-[(E)-2-(4-chloroanilino)ethenyl]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,2-thiazole-4-carbonitrile
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