4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one

C23H23F3N4O3S — CID 58397724

About 4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one

4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (PubChem CID 58397724) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
• PubChem CID: 58397724
• Molecular Formula: C23H23F3N4O3S
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.14
• IUPAC Name: 4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
• SMILES: COCCOCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
• InChI: InChI=1S/C23H23F3N4O3S/c1-30-18-8-5-14(19(31)4-3-9-33-11-10-32-2)12-17(18)27-21(30)29-22-28-16-7-6-15(23(24,25)26)13-20(16)34-22/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,27,28,29)
• InChIKey: KGHCFYTYIHMSES-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?

The IUPAC name of 4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (CID 58397724) is 4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.

What is the SMILES notation for 4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?

The canonical SMILES for 4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is COCCOCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C.

What is the InChIKey of 4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?

The InChIKey is KGHCFYTYIHMSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-30-18-8-5-14(19(31)4-3-9-33-11-10-32-2)12-17(18)27-21(30)29-22-28-16-7-6-15(23(24,25)26)13-20(16)34-22/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,27,28,29).

What are the key properties of 4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?

4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one has a molecular weight of 492.52 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is sourced from PubChem (CID 58397724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).