(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-2-nitroanilino)prop-2-enenitrile
Formula:C18H10N4O2BrFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-2-nitroanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-2-nitroanilino)prop-2-enenitrile |
| MolecularFormula | C18H10N4O2BrFS |
| Smiles | N#C/C(/c1nc(-c(cc2)ccc2Br)cs1)=C\Nc(ccc(F)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C18H10BrFN4O2S/c19-13-3-1-11(2-4-13)16-10-27-18(23-16)12(8-21)9-22-15-6-5-14(20)7-17(15)24(25)26/h1-7,9-10,22H |
| InChIK | ORAQXDZBTKHAAG-UHFFFAOYSA-N |
| TotalMolweight | 445.271 |
| Molweight | 445.271 |
| MonoisotopicMass | 443.969185 |
| CLogP | 2.988 |
| CLogS | -5.991 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 294.01 |
| Relative PSA | 0.29513 |
| PolarSurfaceArea | 122.77 |
| Druglikeness | -9.9722 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59259 |
| 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 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-2-nitroanilino)prop-2-enenitrile | 2 - (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-2-nitroanilino)prop-2-enenitrile
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