N-[4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005179
- Name
- N-[4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]prop-2-enamide
- Molecular Formula
- C13H9F3N2OS
- Molecular Weight
- 298.0387686 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C13H9F3N2OS/c1-2-11(19)18-12-17-10(7-20-12)8-3-5-9(6-4-8)13(14,15)16/h2-7H,1H2,(H,17,18,19)
- InChI Key
- YLPWITJYDYHPLW-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
298.0387686 g/mol
Computed by RDKit
- logP
-
3.855
Computed by ALOGPS
- logS
-
-6.137
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
41.99 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.