6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole

C28H21F2N3O5S — CID 118068646

IUPAC6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2cccc(OCc3cccc(F)c3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C28H21F2N3O5S/c1-34-19-10-23(20-12-25(38-24(20)11-19)22-13-33-27(31-22)39-28(32-33)35-2)37-14-16-5-3-7-18(9-16)36-15-17-6-4-8-21(29)26(17)30/h3-13H,14-15H2,1-2H3
InChIKeyXBXCLXVIKVHGLT-UHFFFAOYSA-N
MW549.56 g/mol
LogP6.66
Rot. Bonds9

About 6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole

6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 118068646) has the molecular formula C28H21F2N3O5S and a molecular weight of 549.56 g/mol. Its IUPAC name is 6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID118068646
Molecular FormulaC28H21F2N3O5S
Molecular Weight549.56 g/mol
Exact Mass549.12
IUPAC Name6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2cccc(OCc3cccc(F)c3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C28H21F2N3O5S/c1-34-19-10-23(20-12-25(38-24(20)11-19)22-13-33-27(31-22)39-28(32-33)35-2)37-14-16-5-3-7-18(9-16)36-15-17-6-4-8-21(29)26(17)30/h3-13H,14-15H2,1-2H3
InChIKeyXBXCLXVIKVHGLT-UHFFFAOYSA-N
XLogP6.66
TPSA80.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole with MolForge

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Related Compounds

6-[4-[[3-[(2,6-dimethoxyphenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 118068713
2-methoxy-6-[6-methoxy-4-[[3-[(2-methyl-3-pyridinyl)methoxy]phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 118068644
2-methoxy-6-[6-methoxy-4-[[3-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 118068693
6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 122521872
2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 155544936
6-[4-[[3-[(3-chloro-4-methylphenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 118068608
2-methoxy-6-[6-methoxy-4-[(3-methylphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 118068378
[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol
CID 155545221
2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 155515625
1-(2,4-difluorophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
CID 158034378
1-(3,5-difluorophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
CID 148558042
1-(2,5-difluorophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
CID 159088120

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole (CID 118068646) is 6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OCc2cccc(OCc3cccc(F)c3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is XBXCLXVIKVHGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N3O5S/c1-34-19-10-23(20-12-25(38-24(20)11-19)22-13-33-27(31-22)39-28(32-33)35-2)37-14-16-5-3-7-18(9-16)36-15-17-6-4-8-21(29)26(17)30/h3-13H,14-15H2,1-2H3.
What are the key properties of 6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?
6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 549.56 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 118068646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).