1-[(4-methoxyphenyl)methyl]-3-(6-prop-2-enoyl-1,3-benzothiazol-2-yl)urea
Inhibitor information
- CovInDB Inhibitor
- CI005364
- Name
- 1-[(4-methoxyphenyl)methyl]-3-(6-prop-2-enoyl-1,3-benzothiazol-2-yl)urea
- Molecular Formula
- C19H17N3O3S
- Molecular Weight
- 367.0990624 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-methoxyphenyl)methyl]-3-(6-prop-2-enoyl-1,3-benzothiazol-2-yl)urea
- InChI
- InChI=1S/C19H17N3O3S/c1-3-16(23)13-6-9-15-17(10-13)26-19(21-15)22-18(24)20-11-12-4-7-14(25-2)8-5-12/h3-10H,1,11H2,2H3,(H2,20,21,22,24)
- InChI Key
- GWKJDZLVBAOSAQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
367.0990624 g/mol
Computed by RDKit
- logP
-
3.424
Computed by ALOGPS
- logS
-
-6.092
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
80.32 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.