5-[(E)-2-anilinoethenyl]-3-[(2,6-dichlorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
Formula:C19H13N3Cl2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[(E)-2-anilinoethenyl]-3-[(2,6-dichlorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile is not a drug-like molecule.
| MolName | 5-[(E)-2-anilinoethenyl]-3-[(2,6-dichlorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile |
| MolecularFormula | C19H13N3Cl2S2 |
| Smiles | N#Cc1c(/C=C/Nc2ccccc2)snc1SCc(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C19H13Cl2N3S2/c20-16-7-4-8-17(21)15(16)12-25-19-14(11-22)18(26-24-19)9-10-23-13-5-2-1-3-6-13/h1-10,23H,12H2 |
| InChIK | AJOFUSIQLQUTSU-UHFFFAOYSA-N |
| TotalMolweight | 418.371 |
| Molweight | 418.371 |
| MonoisotopicMass | 416.992791 |
| CLogP | 5.5016 |
| CLogS | -6.485 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 309.24 |
| Relative PSA | 0.23878 |
| PolarSurfaceArea | 102.25 |
| Druglikeness | -2.6176 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 5-[(E)-2-anilinoethenyl]-3-[(2,6-dichlorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile | 2 - 5-[(E)-2-anilinoethenyl]-3-[(2,6-dichlorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off