5-[(E)-2-(4-chloroanilino)ethenyl]-3-[(2,6-dichlorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
Formula:C19H12N3Cl3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[(E)-2-(4-chloroanilino)ethenyl]-3-[(2,6-dichlorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile is not a drug-like molecule.
| MolName | 5-[(E)-2-(4-chloroanilino)ethenyl]-3-[(2,6-dichlorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile |
| MolecularFormula | C19H12N3Cl3S2 |
| Smiles | N#Cc1c(/C=C/Nc(cc2)ccc2Cl)snc1SCc(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C19H12Cl3N3S2/c20-12-4-6-13(7-5-12)24-9-8-18-14(10-23)19(25-27-18)26-11-15-16(21)2-1-3-17(15)22/h1-9,24H,11H2 |
| InChIK | FSIOYUCVKZHEOX-UHFFFAOYSA-N |
| TotalMolweight | 452.816 |
| Molweight | 452.816 |
| MonoisotopicMass | 450.953818 |
| CLogP | 6.1076 |
| CLogS | -7.221 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 324.66 |
| Relative PSA | 0.22744 |
| PolarSurfaceArea | 102.25 |
| Druglikeness | -2.6176 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 5-[(E)-2-(4-chloroanilino)ethenyl]-3-[(2,6-dichlorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile | 2 - 5-[(E)-2-(4-chloroanilino)ethenyl]-3-[(2,6-dichlorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
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