1-(6-acetyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
Inhibitor information
- CovInDB Inhibitor
- CI005366
- Name
- 1-(6-acetyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
- Molecular Formula
- C18H17N3O3S
- Molecular Weight
- 355.0990624 g/mol
- Structure
-
- IUPAC Name
- 1-(6-acetyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C18H17N3O3S/c1-11(22)13-5-8-15-16(9-13)25-18(20-15)21-17(23)19-10-12-3-6-14(24-2)7-4-12/h3-9H,10H2,1-2H3,(H2,19,20,21,23)
- InChI Key
- NQQUUDPBGSJQNX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3s2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
355.0990624 g/mol
Computed by RDKit
- logP
-
3.135
Computed by ALOGPS
- logS
-
-5.006
Computed by ALOGPS
- Heavy Atom Count
-
25
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
-
5
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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