ethyl 4-phenyl-2-(prop-2-enoylamino)thiazole-5-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI005201
- Name
- ethyl 4-phenyl-2-(prop-2-enoylamino)thiazole-5-carboxylate
- Molecular Formula
- C15H14N2O3S
- Molecular Weight
- 302.0725133 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-phenyl-2-(prop-2-enoylamino)thiazole-5-carboxylate
- InChI
- InChI=1S/C15H14N2O3S/c1-3-11(18)16-15-17-12(10-8-6-5-7-9-10)13(21-15)14(19)20-4-2/h3,5-9H,1,4H2,2H3,(H,16,17,18)
- InChI Key
- VCOZFRORJWHJJQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1nc(-c2ccccc2)c(C(=O)OCC)s1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
302.0725133 g/mol
Computed by RDKit
- logP
-
3.058
Computed by ALOGPS
- logS
-
-5.23
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
68.29 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.