(E)-1-chloro-1,1-difluoro-4-(1,3-thiazol-2-ylamino)but-3-en-2-one
Formula:C7H5N2OClF2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(E)-1-chloro-1,1-difluoro-4-(1,3-thiazol-2-ylamino)but-3-en-2-one is a drug-like molecule.
| MolName | (E)-1-chloro-1,1-difluoro-4-(1,3-thiazol-2-ylamino)but-3-en-2-one |
| MolecularFormula | C7H5N2OClF2S |
| Smiles | O=C(C(F)(F)Cl)/C=C/Nc1nccs1 |
| InChI | InChI=1S/C7H5ClF2N2OS/c8-7(9,10)5(13)1-2-11-6-12-3-4-14-6/h1-4H,(H,11,12) |
| InChIK | DKODNMFESUOUME-UHFFFAOYSA-N |
| TotalMolweight | 238.645 |
| Molweight | 238.645 |
| MonoisotopicMass | 237.977916 |
| CLogP | 1.9132 |
| CLogS | -3.524 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 162.2 |
| Relative PSA | 0.3442 |
| PolarSurfaceArea | 70.23 |
| Druglikeness | -19.843 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | limit! thiazol-2-ylamine |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 1 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-1-chloro-1,1-difluoro-4-(1,3-thiazol-2-ylamino)but-3-en-2-one | 2 - (E)-1-chloro-1,1-difluoro-4-(1,3-thiazol-2-ylamino)but-3-en-2-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off