N-[4-(p-tolyl)thiazol-2-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005180
- Name
- N-[4-(p-tolyl)thiazol-2-yl]prop-2-enamide
- Molecular Formula
- C13H12N2OS
- Molecular Weight
- 244.067034 g/mol
- Structure
-
- IUPAC Name
- N-[4-(p-tolyl)thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C13H12N2OS/c1-3-12(16)15-13-14-11(8-17-13)10-6-4-9(2)5-7-10/h3-8H,1H2,2H3,(H,14,15,16)
- InChI Key
- FIWFJNHTBOLLPN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1nc(-c2ccc(C)cc2)cs1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
244.067034 g/mol
Computed by RDKit
- logP
-
3.501
Computed by ALOGPS
- logS
-
-5.558
Computed by ALOGPS
- Heavy Atom Count
-
17
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.