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

C20H16F4N4O2S — CID 58397807

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

1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (PubChem CID 58397807) has the molecular formula C20H16F4N4O2S and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
• PubChem CID: 58397807
• Molecular Formula: C20H16F4N4O2S
• Molecular Weight: 452.43 g/mol
• Exact Mass: 452.09
• IUPAC Name: 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
• SMILES: CCCC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1F
• InChI: InChI=1S/C20H16F4N4O2S/c1-3-4-16(29)11-8-14-15(9-12(11)21)28(2)18(25-14)27-19-26-13-6-5-10(7-17(13)31-19)30-20(22,23)24/h5-9H,3-4H2,1-2H3,(H,25,26,27)
• InChIKey: YGJIALLXLQVLGQ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.43
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (CID 58397807) is 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.

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

The canonical SMILES for 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is CCCC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1F.

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

The InChIKey is YGJIALLXLQVLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2S/c1-3-4-16(29)11-8-14-15(9-12(11)21)28(2)18(25-14)27-19-26-13-6-5-10(7-17(13)31-19)30-20(22,23)24/h5-9H,3-4H2,1-2H3,(H,25,26,27).

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

1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one has a molecular weight of 452.43 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is sourced from PubChem (CID 58397807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).