2-methoxy-6-[6-methoxy-4-[[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole

C23H23N5O4S2 — CID 170067964

About 2-methoxy-6-[6-methoxy-4-[[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole

2-methoxy-6-[6-methoxy-4-[[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 170067964) has the molecular formula C23H23N5O4S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-methoxy-6-[6-methoxy-4-[[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 2-methoxy-6-[6-methoxy-4-[[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
• PubChem CID: 170067964
• Molecular Formula: C23H23N5O4S2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.12
• IUPAC Name: 2-methoxy-6-[6-methoxy-4-[[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
• SMILES: COc1cc(OCc2csc(N3CCC[C@H]3C)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C23H23N5O4S2/c1-13-5-4-6-27(13)21-24-14(12-33-21)11-31-18-7-15(29-2)8-19-16(18)9-20(32-19)17-10-28-22(25-17)34-23(26-28)30-3/h7-10,12-13H,4-6,11H2,1-3H3/t13-/m1/s1
• InChIKey: FOHQQAGTPYMWHE-CYBMUJFWSA-N
• XLogP: 5.25
• TPSA: 87.15 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-6-[6-methoxy-4-[[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 170067964) is 2-methoxy-6-[6-methoxy-4-[[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.

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

The canonical SMILES for 2-methoxy-6-[6-methoxy-4-[[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OCc2csc(N3CCC[C@H]3C)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

What is the InChIKey of 2-methoxy-6-[6-methoxy-4-[[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?

The InChIKey is FOHQQAGTPYMWHE-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23N5O4S2/c1-13-5-4-6-27(13)21-24-14(12-33-21)11-31-18-7-15(29-2)8-19-16(18)9-20(32-19)17-10-28-22(25-17)34-23(26-28)30-3/h7-10,12-13H,4-6,11H2,1-3H3/t13-/m1/s1.

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

2-methoxy-6-[6-methoxy-4-[[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 497.60 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-6-[6-methoxy-4-[[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 170067964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).