N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005177
- Name
- N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]prop-2-enamide
- Molecular Formula
- C13H10N2O3S
- Molecular Weight
- 274.0412132 g/mol
- Structure
-
- IUPAC Name
- N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C13H10N2O3S/c1-2-12(16)15-13-14-9(6-19-13)8-3-4-10-11(5-8)18-7-17-10/h2-6H,1,7H2,(H,14,15,16)
- InChI Key
- MRVKOZJXZVLIMB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
274.0412132 g/mol
Computed by RDKit
- logP
-
2.967
Computed by ALOGPS
- logS
-
-5.683
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
60.45 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.