4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole

C40H21N5O3S2 — CID 141151201

About 4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole

4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole (PubChem CID 141151201) has the molecular formula C40H21N5O3S2 and a molecular weight of 683.77 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole
• PubChem CID: 141151201
• Molecular Formula: C40H21N5O3S2
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.11
• IUPAC Name: 4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole
• SMILES: c1coc(-c2c(-c3cc4ccccc4s3)c(-c3nc4ccccc4s3)c(-c3nc4ccccc4[nH]3)c3nc(-c4noc5ccccc45)oc23)c1
• InChI: InChI=1S/C40H21N5O3S2/c1-7-17-28-21(10-1)20-30(49-28)32-31(27-16-9-19-46-27)37-36(44-39(47-37)35-22-11-2-6-15-26(22)48-45-35)34(38-41-23-12-3-4-13-24(23)42-38)33(32)40-43-25-14-5-8-18-29(25)50-40/h1-20H,(H,41,42)
• InChIKey: KQLZAGMOOVKGRR-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole?

The IUPAC name of 4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole (CID 141151201) is 4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole.

What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole?

The canonical SMILES for 4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole is c1coc(-c2c(-c3cc4ccccc4s3)c(-c3nc4ccccc4s3)c(-c3nc4ccccc4[nH]3)c3nc(-c4noc5ccccc45)oc23)c1.

What is the InChIKey of 4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole?

The InChIKey is KQLZAGMOOVKGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N5O3S2/c1-7-17-28-21(10-1)20-30(49-28)32-31(27-16-9-19-46-27)37-36(44-39(47-37)35-22-11-2-6-15-26(22)48-45-35)34(38-41-23-12-3-4-13-24(23)42-38)33(32)40-43-25-14-5-8-18-29(25)50-40/h1-20H,(H,41,42).

What are the key properties of 4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole?

4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole has a molecular weight of 683.77 g/mol, XLogP of 11.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 141151201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).