(E)-3-(3-bromoanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C21H12N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-3-(3-bromoanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3-bromoanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H12N3O2BrS |
| Smiles | N#C/C(/c1nc(C2=Cc(cccc3)c3OC2=O)cs1)=C\Nc1cccc(Br)c1 |
| InChI | InChI=1S/C21H12BrN3O2S/c22-15-5-3-6-16(9-15)24-11-14(10-23)20-25-18(12-28-20)17-8-13-4-1-2-7-19(13)27-21(17)26/h1-9,11-12,24H |
| InChIK | FYGKFGYSCJOTQO-UHFFFAOYSA-N |
| TotalMolweight | 450.315 |
| Molweight | 450.315 |
| MonoisotopicMass | 448.983358 |
| CLogP | 3.2056 |
| CLogS | -5.174 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 302.95 |
| Relative PSA | 0.26206 |
| PolarSurfaceArea | 103.25 |
| Druglikeness | -2.9087 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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)-3-(3-bromoanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(3-bromoanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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