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

C39H20N6O3S2 — CID 141208619

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

6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole (PubChem CID 141208619) has the molecular formula C39H20N6O3S2 and a molecular weight of 684.76 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole
• PubChem CID: 141208619
• Molecular Formula: C39H20N6O3S2
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.10
• IUPAC Name: 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole
• SMILES: c1coc(-c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4s3)c(-c3nsc4ccccc34)c3nc(-c4noc5ccccc45)oc23)c1
• InChI: InChI=1S/C39H20N6O3S2/c1-6-15-25-20(10-1)34(44-48-25)38-43-35-32(33-21-11-2-7-17-27(21)50-45-33)31(39-42-24-14-5-8-18-28(24)49-39)30(29(36(35)47-38)26-16-9-19-46-26)37-40-22-12-3-4-13-23(22)41-37/h1-19H,(H,40,41)
• InChIKey: RKCNSHHHIPKZKN-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 119.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole (CID 141208619) is 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole.

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

The canonical SMILES for 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole is c1coc(-c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4s3)c(-c3nsc4ccccc34)c3nc(-c4noc5ccccc45)oc23)c1.

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

The InChIKey is RKCNSHHHIPKZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20N6O3S2/c1-6-15-25-20(10-1)34(44-48-25)38-43-35-32(33-21-11-2-7-17-27(21)50-45-33)31(39-42-24-14-5-8-18-28(24)49-39)30(29(36(35)47-38)26-16-9-19-46-26)37-40-22-12-3-4-13-23(22)41-37/h1-19H,(H,40,41).

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

6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole has a molecular weight of 684.76 g/mol, XLogP of 10.99, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 141208619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).