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

C23H16FN5O4S2 — CID 129286902

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

6-[4-[[2-(2-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 129286902) has the molecular formula C23H16FN5O4S2 and a molecular weight of 509.54 g/mol. Its IUPAC name is 6-[4-[[2-(2-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-[4-[[2-(2-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
• PubChem CID: 129286902
• Molecular Formula: C23H16FN5O4S2
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.06
• IUPAC Name: 6-[4-[[2-(2-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
• SMILES: COc1cc(OCc2csc(-c3cccnc3F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C23H16FN5O4S2/c1-30-13-6-17(32-10-12-11-34-21(26-12)14-4-3-5-25-20(14)24)15-8-19(33-18(15)7-13)16-9-29-22(27-16)35-23(28-29)31-2/h3-9,11H,10H2,1-2H3
• InChIKey: NCIIDJQSURAECX-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 96.80 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[4-[[2-(2-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole (CID 129286902) is 6-[4-[[2-(2-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole.

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

The canonical SMILES for 6-[4-[[2-(2-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OCc2csc(-c3cccnc3F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

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

The InChIKey is NCIIDJQSURAECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O4S2/c1-30-13-6-17(32-10-12-11-34-21(26-12)14-4-3-5-25-20(14)24)15-8-19(33-18(15)7-13)16-9-29-22(27-16)35-23(28-29)31-2/h3-9,11H,10H2,1-2H3.

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

6-[4-[[2-(2-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 509.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2-(2-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 129286902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).