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

C37H20N4O2S2 — CID 141050981

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

4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole (PubChem CID 141050981) has the molecular formula C37H20N4O2S2 and a molecular weight of 616.73 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole
• PubChem CID: 141050981
• Molecular Formula: C37H20N4O2S2
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.10
• IUPAC Name: 4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole
• SMILES: c1ccc2oc(-c3cc4oc(-c5nc6ccccc6s5)nc4c(-c4nc5ccccc5[nH]4)c3-c3cc4ccccc4s3)cc2c1
• InChI: InChI=1S/C37H20N4O2S2/c1-6-14-26-20(9-1)17-27(42-26)22-19-28-34(41-36(43-28)37-40-25-13-5-8-16-30(25)45-37)33(35-38-23-11-3-4-12-24(23)39-35)32(22)31-18-21-10-2-7-15-29(21)44-31/h1-19H,(H,38,39)
• InChIKey: NQSHBVJEKQSWHL-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 80.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole (CID 141050981) is 4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole.

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

The canonical SMILES for 4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole is c1ccc2oc(-c3cc4oc(-c5nc6ccccc6s5)nc4c(-c4nc5ccccc5[nH]4)c3-c3cc4ccccc4s3)cc2c1.

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

The InChIKey is NQSHBVJEKQSWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4O2S2/c1-6-14-26-20(9-1)17-27(42-26)22-19-28-34(41-36(43-28)37-40-25-13-5-8-16-30(25)45-37)33(35-38-23-11-3-4-12-24(23)39-35)32(22)31-18-21-10-2-7-15-29(21)44-31/h1-19H,(H,38,39).

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

4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole has a molecular weight of 616.73 g/mol, XLogP of 10.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 141050981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).