(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,5-dichloroanilino)prop-2-enenitrile
Formula:C21H10N3O2BrCl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,5-dichloroanilino)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,5-dichloroanilino)prop-2-enenitrile |
| MolecularFormula | C21H10N3O2BrCl2S |
| Smiles | N#C/C(/c1nc(C2=Cc(cc(cc3)Br)c3OC2=O)cs1)=C\Nc(cc(cc1)Cl)c1Cl |
| InChI | InChI=1S/C21H10BrCl2N3O2S/c22-13-1-4-19-11(5-13)6-15(21(28)29-19)18-10-30-20(27-18)12(8-25)9-26-17-7-14(23)2-3-16(17)24/h1-7,9-10,26H |
| InChIK | VRIYHYVXVSVZGF-UHFFFAOYSA-N |
| TotalMolweight | 519.205 |
| Molweight | 519.205 |
| MonoisotopicMass | 516.905412 |
| CLogP | 4.4176 |
| CLogS | -6.646 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 333.79 |
| Relative PSA | 0.23784 |
| PolarSurfaceArea | 103.25 |
| Druglikeness | -2.837 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53333 |
| 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-(2,5-dichloroanilino)prop-2-enenitrile | 2 - (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,5-dichloroanilino)prop-2-enenitrile
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