3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea

C21H23F3N4O4S — CID 90602642

About 3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea

3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (PubChem CID 90602642) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
• PubChem CID: 90602642
• Molecular Formula: C21H23F3N4O4S
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.14
• IUPAC Name: 3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
• SMILES: COc1cccc(NC(=O)N(CCN(C)C)c2nc3ccc(OC(F)(F)F)cc3s2)c1OC
• InChI: InChI=1S/C21H23F3N4O4S/c1-27(2)10-11-28(19(29)25-15-6-5-7-16(30-3)18(15)31-4)20-26-14-9-8-13(12-17(14)33-20)32-21(22,23)24/h5-9,12H,10-11H2,1-4H3,(H,25,29)
• InChIKey: CAJBRHJHXFUICE-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (CID 90602642) is 3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is COc1cccc(NC(=O)N(CCN(C)C)c2nc3ccc(OC(F)(F)F)cc3s2)c1OC.

What is the InChIKey of 3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?

The InChIKey is CAJBRHJHXFUICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c1-27(2)10-11-28(19(29)25-15-6-5-7-16(30-3)18(15)31-4)20-26-14-9-8-13(12-17(14)33-20)32-21(22,23)24/h5-9,12H,10-11H2,1-4H3,(H,25,29).

What are the key properties of 3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?

3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea has a molecular weight of 484.50 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 90602642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).