6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole

C26H19FN4O4S — CID 139374166

About 6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole

6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 139374166) has the molecular formula C26H19FN4O4S and a molecular weight of 502.53 g/mol. Its IUPAC name is 6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
• PubChem CID: 139374166
• Molecular Formula: C26H19FN4O4S
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.11
• IUPAC Name: 6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
• SMILES: COc1cc(COc2ccnc(-c3ccc(F)cc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C26H19FN4O4S/c1-32-19-9-16(14-34-18-7-8-28-21(10-18)15-3-5-17(27)6-4-15)20-12-24(35-23(20)11-19)22-13-31-25(29-22)36-26(30-31)33-2/h3-13H,14H2,1-2H3
• InChIKey: DTLGVMPJJCOKEW-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 83.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?

The IUPAC name of 6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole (CID 139374166) is 6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole.

What is the SMILES notation for 6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?

The canonical SMILES for 6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole is COc1cc(COc2ccnc(-c3ccc(F)cc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

What is the InChIKey of 6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?

The InChIKey is DTLGVMPJJCOKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O4S/c1-32-19-9-16(14-34-18-7-8-28-21(10-18)15-3-5-17(27)6-4-15)20-12-24(35-23(20)11-19)22-13-31-25(29-22)36-26(30-31)33-2/h3-13H,14H2,1-2H3.

What are the key properties of 6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?

6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 502.53 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 139374166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).