2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

C₄₀H₂₀F₂N₂O₂S₂ — CID 169314311

About 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314311) has the molecular formula C₄₀H₂₀F₂N₂O₂S₂ and a molecular weight of 662.74 g/mol. Its IUPAC name is 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

• Compound Name: 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
• PubChem CID: 169314311
• Molecular Formula: C₄₀H₂₀F₂N₂O₂S₂
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.09
• IUPAC Name: 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
• SMILES: Fc1ccc2cc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cc%10ccc(F)cc%10o9)cc8)nc7cc6cc5s4)cc3)oc2c1
• InChI: InChI=1S/C40H20F2N2O2S2/c41-29-11-9-25-15-33(45-35(25)19-29)21-1-5-23(6-2-21)39-43-31-13-27-18-38-32(14-28(27)17-37(31)47-39)44-40(48-38)24-7-3-22(4-8-24)34-16-26-10-12-30(42)20-36(26)46-34/h1-20H
• InChIKey: LBSMOSXPRUZFBR-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 52.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?

The IUPAC name of 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314311) is 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

What is the SMILES notation for 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?

The canonical SMILES for 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1ccc2cc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cc%10ccc(F)cc%10o9)cc8)nc7cc6cc5s4)cc3)oc2c1.

What is the InChIKey of 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?

The InChIKey is LBSMOSXPRUZFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F2N2O2S2/c41-29-11-9-25-15-33(45-35(25)19-29)21-1-5-23(6-2-21)39-43-31-13-27-18-38-32(14-28(27)17-37(31)47-39)44-40(48-38)24-7-3-22(4-8-24)34-16-26-10-12-30(42)20-36(26)46-34/h1-20H.

What are the key properties of 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?

2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 662.74 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169314311 — identifiers, structure, computed properties (public domain)

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