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

C29H21F2N3O5S — CID 159088120

IUPAC1-(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
SMILESCOc1cc(OCc2cccc(CC(=O)c3cc(F)ccc3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C29H21F2N3O5S/c1-36-19-11-25(21-13-27(39-26(21)12-19)23-14-34-28(32-23)40-29(33-34)37-2)38-15-17-5-3-4-16(8-17)9-24(35)20-10-18(30)6-7-22(20)31/h3-8,10-14H,9,15H2,1-2H3
InChIKeyKBSBQGMHTVTCEB-UHFFFAOYSA-N
MW561.57 g/mol
LogP6.50
Rot. Bonds9

About 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

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 (PubChem CID 159088120) has the molecular formula C29H21F2N3O5S and a molecular weight of 561.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID159088120
Molecular FormulaC29H21F2N3O5S
Molecular Weight561.57 g/mol
Exact Mass561.12
IUPAC Name1-(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
SMILESCOc1cc(OCc2cccc(CC(=O)c3cc(F)ccc3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C29H21F2N3O5S/c1-36-19-11-25(21-13-27(39-26(21)12-19)23-14-34-28(32-23)40-29(33-34)37-2)38-15-17-5-3-4-16(8-17)9-24(35)20-10-18(30)6-7-22(20)31/h3-8,10-14H,9,15H2,1-2H3
InChIKeyKBSBQGMHTVTCEB-UHFFFAOYSA-N
XLogP6.50
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-chloro-3-methylphenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
CID 157494539
1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
CID 146703683
2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone
CID 147404282
[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-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(4-methyl-2-phenylpyrimidin-5-yl)ethanone
CID 149066538
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
2-methoxy-6-[6-methoxy-4-[(3-methylphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 118068378
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
6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 122521872
2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone
CID 161009723

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OCc2cccc(CC(=O)c3cc(F)ccc3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 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?
The InChIKey is KBSBQGMHTVTCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N3O5S/c1-36-19-11-25(21-13-27(39-26(21)12-19)23-14-34-28(32-23)40-29(33-34)37-2)38-15-17-5-3-4-16(8-17)9-24(35)20-10-18(30)6-7-22(20)31/h3-8,10-14H,9,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 561.57 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159088120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).