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

C24H22F3N5O4S3 — CID 130179506

About 2-methoxy-6-[6-methoxy-4-[[2-[1-(trifluoromethylsulfanyl)piperidin-4-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-[1-(trifluoromethylsulfanyl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 130179506) has the molecular formula C24H22F3N5O4S3 and a molecular weight of 597.67 g/mol. Its IUPAC name is 2-methoxy-6-[6-methoxy-4-[[2-[1-(trifluoromethylsulfanyl)piperidin-4-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-[1-(trifluoromethylsulfanyl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
• PubChem CID: 130179506
• Molecular Formula: C24H22F3N5O4S3
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.08
• IUPAC Name: 2-methoxy-6-[6-methoxy-4-[[2-[1-(trifluoromethylsulfanyl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
• SMILES: COc1cc(OCc2csc(C3CCN(SC(F)(F)F)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C24H22F3N5O4S3/c1-33-15-7-18(16-9-20(36-19(16)8-15)17-10-32-22(29-17)38-23(30-32)34-2)35-11-14-12-37-21(28-14)13-3-5-31(6-4-13)39-24(25,26)27/h7-10,12-13H,3-6,11H2,1-2H3
• InChIKey: KSUNTYYBVGJQHD-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 87.15 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[6-methoxy-4-[[2-[1-(trifluoromethylsulfanyl)piperidin-4-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-[1-(trifluoromethylsulfanyl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 130179506) is 2-methoxy-6-[6-methoxy-4-[[2-[1-(trifluoromethylsulfanyl)piperidin-4-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-[1-(trifluoromethylsulfanyl)piperidin-4-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-[1-(trifluoromethylsulfanyl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OCc2csc(C3CCN(SC(F)(F)F)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

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

The InChIKey is KSUNTYYBVGJQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4S3/c1-33-15-7-18(16-9-20(36-19(16)8-15)17-10-32-22(29-17)38-23(30-32)34-2)35-11-14-12-37-21(28-14)13-3-5-31(6-4-13)39-24(25,26)27/h7-10,12-13H,3-6,11H2,1-2H3.

What are the key properties of 2-methoxy-6-[6-methoxy-4-[[2-[1-(trifluoromethylsulfanyl)piperidin-4-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-[1-(trifluoromethylsulfanyl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 597.67 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-6-[6-methoxy-4-[[2-[1-(trifluoromethylsulfanyl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 130179506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).