(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-iodoanilino)prop-2-enenitrile
Formula:C19H12N3O2IS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-iodoanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-iodoanilino)prop-2-enenitrile |
| MolecularFormula | C19H12N3O2IS |
| Smiles | N#C/C(/c1nc(-c(cc2)cc3c2OCO3)cs1)=C\Nc(cccc1)c1I |
| InChI | InChI=1S/C19H12IN3O2S/c20-14-3-1-2-4-15(14)22-9-13(8-21)19-23-16(10-26-19)12-5-6-17-18(7-12)25-11-24-17/h1-7,9-10,22H,11H2 |
| InChIK | SCXILFXTPIREAN-UHFFFAOYSA-N |
| TotalMolweight | 473.289 |
| Molweight | 473.289 |
| MonoisotopicMass | 472.969495 |
| CLogP | 3.6321 |
| CLogS | -6.11 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 291.9 |
| Relative PSA | 0.26156 |
| PolarSurfaceArea | 95.41 |
| Druglikeness | -1.2993 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-iodoanilino)prop-2-enenitrile | 2 - (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-iodoanilino)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off