N-[4-(4-fluoro-2-hydroxy-phenyl)thiazol-2-yl]-N-[(3-methylisoxazol-5-yl)methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005217
- Name
- N-[4-(4-fluoro-2-hydroxy-phenyl)thiazol-2-yl]-N-[(3-methylisoxazol-5-yl)methyl]prop-2-enamide
- Molecular Formula
- C17H14FN3O3S
- Molecular Weight
- 359.0739905 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-fluoro-2-hydroxy-phenyl)thiazol-2-yl]-N-[(3-methylisoxazol-5-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C17H14FN3O3S/c1-3-16(23)21(8-12-6-10(2)20-24-12)17-19-14(9-25-17)13-5-4-11(18)7-15(13)22/h3-7,9,22H,1,8H2,2H3
- InChI Key
- KXBRSXLOEIFLBR-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccc(F)cc2O)cs1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
359.0739905 g/mol
Computed by RDKit
- logP
-
3.413
Computed by ALOGPS
- logS
-
-4.325
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
79.46 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.