4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol

C26H27FN4O5S2 — CID 123451263

About 4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol

4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol (PubChem CID 123451263) has the molecular formula C26H27FN4O5S2 and a molecular weight of 558.66 g/mol. Its IUPAC name is 4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol.

Molecular Properties

• Compound Name: 4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol
• PubChem CID: 123451263
• Molecular Formula: C26H27FN4O5S2
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.14
• IUPAC Name: 4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol
• SMILES: COc1cc(OCc2csc(C3(O)CC(C)OC(C)C3)n2)c2cc(-c3cn4nc(C(C)F)sc4n3)oc2c1
• InChI: InChI=1S/C26H27FN4O5S2/c1-13-8-26(32,9-14(2)35-13)24-28-16(12-37-24)11-34-20-5-17(33-4)6-21-18(20)7-22(36-21)19-10-31-25(29-19)38-23(30-31)15(3)27/h5-7,10,12-15,32H,8-9,11H2,1-4H3
• InChIKey: PWNJFOJOEMZUPR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 104.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol?

The IUPAC name of 4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol (CID 123451263) is 4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol.

What is the SMILES notation for 4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol?

The canonical SMILES for 4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol is COc1cc(OCc2csc(C3(O)CC(C)OC(C)C3)n2)c2cc(-c3cn4nc(C(C)F)sc4n3)oc2c1.

What is the InChIKey of 4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol?

The InChIKey is PWNJFOJOEMZUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5S2/c1-13-8-26(32,9-14(2)35-13)24-28-16(12-37-24)11-34-20-5-17(33-4)6-21-18(20)7-22(36-21)19-10-31-25(29-19)38-23(30-31)15(3)27/h5-7,10,12-15,32H,8-9,11H2,1-4H3.

What are the key properties of 4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol?

4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol has a molecular weight of 558.66 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-6-methoxy-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-2,6-dimethyloxan-4-ol is sourced from PubChem (CID 123451263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).