1-[6-(2-bromoacetyl)-1,3-benzothiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea
Inhibitor information
- CovInDB Inhibitor
- CI005365
- Name
- 1-[6-(2-bromoacetyl)-1,3-benzothiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea
- Molecular Formula
- C18H16BrN3O3S
- Molecular Weight
- 433.0095745 g/mol
- Structure
-
- IUPAC Name
- 1-[6-(2-bromoacetyl)-1,3-benzothiazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C18H16BrN3O3S/c1-25-13-5-2-11(3-6-13)10-20-17(24)22-18-21-14-7-4-12(15(23)9-19)8-16(14)26-18/h2-8H,9-10H2,1H3,(H2,20,21,22,24)
- InChI Key
- HWDOUILIYZQMIZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3s2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
433.0095745 g/mol
Computed by RDKit
- logP
-
3.726
Computed by ALOGPS
- logS
-
-6.359
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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