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

C22H19N3O5S — CID 155555810

IUPAC2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCCOc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C22H19N3O5S/c1-26-15-10-18(29-9-8-28-14-6-4-3-5-7-14)16-12-20(30-19(16)11-15)17-13-25-21(23-17)31-22(24-25)27-2/h3-7,10-13H,8-9H2,1-2H3
InChIKeyCWWLGHWDNVNKPV-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.68
Rot. Bonds8

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

2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 155555810) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID155555810
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCCOc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C22H19N3O5S/c1-26-15-10-18(29-9-8-28-14-6-4-3-5-7-14)16-12-20(30-19(16)11-15)17-13-25-21(23-17)31-22(24-25)27-2/h3-7,10-13H,8-9H2,1-2H3
InChIKeyCWWLGHWDNVNKPV-UHFFFAOYSA-N
XLogP4.68
TPSA80.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 155555810) is 2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-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-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OCCOc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is CWWLGHWDNVNKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-26-15-10-18(29-9-8-28-14-6-4-3-5-7-14)16-12-20(30-19(16)11-15)17-13-25-21(23-17)31-22(24-25)27-2/h3-7,10-13H,8-9H2,1-2H3.
What are the key properties of 2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 437.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 155555810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).