2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole

C36H21N9O2S — CID 141060249

About 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole

2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 141060249) has the molecular formula C36H21N9O2S and a molecular weight of 643.69 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
• PubChem CID: 141060249
• Molecular Formula: C36H21N9O2S
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.15
• IUPAC Name: 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
• SMILES: c1c[nH]c(-c2c(-c3conn3)c(-c3ncc[nH]3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4s3)c2-c2nc3ccccc3[nH]2)c1
• InChI: InChI=1S/C36H21N9O2S/c1-2-9-20-19(8-1)40-34(41-20)30-27(23-12-7-15-37-23)28(24-18-46-45-44-24)29(33-38-16-17-39-33)31(35-42-21-10-3-5-13-25(21)47-35)32(30)36-43-22-11-4-6-14-26(22)48-36/h1-18,37H,(H,38,39)(H,40,41)
• InChIKey: OHOQBTQDMBUQJG-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 150.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole (CID 141060249) is 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole is c1c[nH]c(-c2c(-c3conn3)c(-c3ncc[nH]3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4s3)c2-c2nc3ccccc3[nH]2)c1.

What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole?

The InChIKey is OHOQBTQDMBUQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N9O2S/c1-2-9-20-19(8-1)40-34(41-20)30-27(23-12-7-15-37-23)28(24-18-46-45-44-24)29(33-38-16-17-39-33)31(35-42-21-10-3-5-13-25(21)47-35)32(30)36-43-22-11-4-6-14-26(22)48-36/h1-18,37H,(H,38,39)(H,40,41).

What are the key properties of 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole?

2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 643.69 g/mol, XLogP of 8.75, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141060249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).