(E)-3-(3-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C21H11N2O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-3-(3-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H11N2O2ClS |
| Smiles | N#C/C(/c1nc(C2=Cc(cccc3)c3OC2=O)cs1)=C\c1cccc(Cl)c1 |
| InChI | InChI=1S/C21H11ClN2O2S/c22-16-6-3-4-13(9-16)8-15(11-23)20-24-18(12-27-20)17-10-14-5-1-2-7-19(14)26-21(17)25/h1-10,12H |
| InChIK | DJANMNHRODCDIZ-UHFFFAOYSA-N |
| TotalMolweight | 390.849 |
| Molweight | 390.849 |
| MonoisotopicMass | 390.022975 |
| CLogP | 3.9157 |
| CLogS | -5.13 |
| H Acceptors | 4 |
| TotalSurfaceArea | 288.28 |
| Relative PSA | 0.23564 |
| PolarSurfaceArea | 91.22 |
| Druglikeness | -1.214 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(3-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(3-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off