(E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
Formula:C18H10N4O2Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile |
| MolecularFormula | C18H10N4O2Cl2S |
| Smiles | N#C/C(/c1nc(-c(ccc(Cl)c2)c2Cl)cs1)=C\Nc(cccc1)c1[N+]([O-])=O |
| InChI | InChI=1S/C18H10Cl2N4O2S/c19-12-5-6-13(14(20)7-12)16-10-27-18(23-16)11(8-21)9-22-15-3-1-2-4-17(15)24(25)26/h1-7,9-10,22H |
| InChIK | ZXVTXZLAMGXNAD-UHFFFAOYSA-N |
| TotalMolweight | 417.275 |
| Molweight | 417.275 |
| MonoisotopicMass | 415.99015 |
| CLogP | 3.374 |
| CLogS | -6.315 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 299.87 |
| Relative PSA | 0.28936 |
| PolarSurfaceArea | 122.77 |
| Druglikeness | -6.7795 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile | 2 - (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
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