(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-difluoroanilino)prop-2-enenitrile
Formula:C21H10N3O2BrF2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-difluoroanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-difluoroanilino)prop-2-enenitrile |
| MolecularFormula | C21H10N3O2BrF2S |
| Smiles | N#C/C(/c1nc(C2=Cc(cc(cc3)Br)c3OC2=O)cs1)=C\Nc(ccc(F)c1)c1F |
| InChI | InChI=1S/C21H10BrF2N3O2S/c22-13-1-4-19-11(5-13)6-15(21(28)29-19)18-10-30-20(27-18)12(8-25)9-26-17-3-2-14(23)7-16(17)24/h1-7,9-10,26H |
| InChIK | HLARXYWANXDCFN-UHFFFAOYSA-N |
| TotalMolweight | 486.295 |
| Molweight | 486.295 |
| MonoisotopicMass | 484.964514 |
| CLogP | 3.4072 |
| CLogS | -5.802 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 315.65 |
| Relative PSA | 0.25151 |
| PolarSurfaceArea | 103.25 |
| Druglikeness | -4.2487 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-difluoroanilino)prop-2-enenitrile | 2 - (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-difluoroanilino)prop-2-enenitrile
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