(E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-nitroanilino)prop-2-enenitrile
Formula:C18H9N4O2Cl2FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-nitroanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-nitroanilino)prop-2-enenitrile |
| MolecularFormula | C18H9N4O2Cl2FS |
| Smiles | N#C/C(/c1nc(-c(ccc(Cl)c2)c2Cl)cs1)=C\Nc(cc(cc1)[N+]([O-])=O)c1F |
| InChI | InChI=1S/C18H9Cl2FN4O2S/c19-11-1-3-13(14(20)5-11)17-9-28-18(24-17)10(7-22)8-23-16-6-12(25(26)27)2-4-15(16)21/h1-6,8-9,23H |
| InChIK | CATHSBTYULSHLR-UHFFFAOYSA-N |
| TotalMolweight | 435.265 |
| Molweight | 435.265 |
| MonoisotopicMass | 433.980728 |
| CLogP | 3.4748 |
| CLogS | -6.629 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 306.22 |
| Relative PSA | 0.28336 |
| PolarSurfaceArea | 122.77 |
| Druglikeness | -8.1195 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-nitroanilino)prop-2-enenitrile | 2 - (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-nitroanilino)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off