2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole

C41H23N7O2S — CID 141362247

About 2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole

2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole (PubChem CID 141362247) has the molecular formula C41H23N7O2S and a molecular weight of 677.75 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole
• PubChem CID: 141362247
• Molecular Formula: C41H23N7O2S
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.16
• IUPAC Name: 2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole
• SMILES: c1ccc2[nH]c(-c3c(-c4n[nH]c5ccccc45)cc(-c4noc5ccccc45)c(-c4nc5ccccc5s4)c3-c3nc4ccccc4o3)nc2c1
• InChI: InChI=1S/C41H23N7O2S/c1-3-13-26-22(11-1)37(47-46-26)24-21-25(38-23-12-2-8-18-31(23)50-48-38)35(41-45-30-17-7-10-20-33(30)51-41)36(40-44-29-16-6-9-19-32(29)49-40)34(24)39-42-27-14-4-5-15-28(27)43-39/h1-21H,(H,42,43)(H,46,47)
• InChIKey: WGXSPDOJNBYQOY-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 122.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole (CID 141362247) is 2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole is c1ccc2[nH]c(-c3c(-c4n[nH]c5ccccc45)cc(-c4noc5ccccc45)c(-c4nc5ccccc5s4)c3-c3nc4ccccc4o3)nc2c1.

What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole?

The InChIKey is WGXSPDOJNBYQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N7O2S/c1-3-13-26-22(11-1)37(47-46-26)24-21-25(38-23-12-2-8-18-31(23)50-48-38)35(41-45-30-17-7-10-20-33(30)51-41)36(40-44-29-16-6-9-19-32(29)49-40)34(24)39-42-27-14-4-5-15-28(27)43-39/h1-21H,(H,42,43)(H,46,47).

What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole?

2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole has a molecular weight of 677.75 g/mol, XLogP of 10.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141362247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).