2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole

C37H21N7O2S3 — CID 141195186

About 2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole

2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole (PubChem CID 141195186) has the molecular formula C37H21N7O2S3 and a molecular weight of 691.82 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole
• PubChem CID: 141195186
• Molecular Formula: C37H21N7O2S3
• Molecular Weight: 691.82 g/mol
• Exact Mass: 691.09
• IUPAC Name: 2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole
• SMILES: c1ccc(Sn2c(-c3nc4ccccc4s3)nc3c(-c4cc5ccccc5o4)c(-c4ncco4)c(-c4ncc[nH]4)c(-c4nccs4)c32)cc1
• InChI: InChI=1S/C37H21N7O2S3/c1-2-9-22(10-3-1)49-44-32-30(36-41-17-19-47-36)28(33-38-14-15-39-33)29(35-40-16-18-45-35)27(25-20-21-8-4-6-12-24(21)46-25)31(32)43-34(44)37-42-23-11-5-7-13-26(23)48-37/h1-20H,(H,38,39)
• InChIKey: ZDHMWMZUNQTBFN-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 111.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.82
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole?

The IUPAC name of 2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole (CID 141195186) is 2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole.

What is the SMILES notation for 2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole?

The canonical SMILES for 2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole is c1ccc(Sn2c(-c3nc4ccccc4s3)nc3c(-c4cc5ccccc5o4)c(-c4ncco4)c(-c4ncc[nH]4)c(-c4nccs4)c32)cc1.

What is the InChIKey of 2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole?

The InChIKey is ZDHMWMZUNQTBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N7O2S3/c1-2-9-22(10-3-1)49-44-32-30(36-41-17-19-47-36)28(33-38-14-15-39-33)29(35-40-16-18-45-35)27(25-20-21-8-4-6-12-24(21)46-25)31(32)43-34(44)37-42-23-11-5-7-13-26(23)48-37/h1-20H,(H,38,39).

What are the key properties of 2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole?

2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole has a molecular weight of 691.82 g/mol, XLogP of 10.45, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole is sourced from PubChem (CID 141195186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).