1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one

C19H15F3N4O2S — CID 58397695

About 1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one

1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one (PubChem CID 58397695) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
• PubChem CID: 58397695
• Molecular Formula: C19H15F3N4O2S
• Molecular Weight: 420.42 g/mol
• Exact Mass: 420.09
• IUPAC Name: 1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
• SMILES: CCC(=O)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2c1
• InChI: InChI=1S/C19H15F3N4O2S/c1-3-15(27)10-4-6-12-14(8-10)26(2)17(23-12)25-18-24-13-7-5-11(9-16(13)29-18)28-19(20,21)22/h4-9H,3H2,1-2H3,(H,23,24,25)
• InChIKey: YNESGPKAHWMZMB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.42
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one (CID 58397695) is 1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one.

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

The canonical SMILES for 1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one is CCC(=O)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2c1.

What is the InChIKey of 1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one?

The InChIKey is YNESGPKAHWMZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-3-15(27)10-4-6-12-14(8-10)26(2)17(23-12)25-18-24-13-7-5-11(9-16(13)29-18)28-19(20,21)22/h4-9H,3H2,1-2H3,(H,23,24,25).

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

1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one has a molecular weight of 420.42 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 58397695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).