2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

C27H23F3N4O5S — CID 167713863

About 2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 167713863) has the molecular formula C27H23F3N4O5S and a molecular weight of 572.57 g/mol. Its IUPAC name is 2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 167713863
• Molecular Formula: C27H23F3N4O5S
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.13
• IUPAC Name: 2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
• SMILES: COc1cc(-c2nc3ccc(C)cc3n2CC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc(OC)c1OC
• InChI: InChI=1S/C27H23F3N4O5S/c1-14-5-7-17-19(9-14)34(25(31-17)15-10-20(36-2)24(38-4)21(11-15)37-3)13-23(35)33-26-32-18-8-6-16(12-22(18)40-26)39-27(28,29)30/h5-12H,13H2,1-4H3,(H,32,33,35)
• InChIKey: RSJJVTXROAKCEZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 96.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 167713863) is 2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is COc1cc(-c2nc3ccc(C)cc3n2CC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc(OC)c1OC.

What is the InChIKey of 2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is RSJJVTXROAKCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O5S/c1-14-5-7-17-19(9-14)34(25(31-17)15-10-20(36-2)24(38-4)21(11-15)37-3)13-23(35)33-26-32-18-8-6-16(12-22(18)40-26)39-27(28,29)30/h5-12H,13H2,1-4H3,(H,32,33,35).

What are the key properties of 2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 572.57 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 167713863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).