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

C30H24ClN3O5S — CID 157494539

IUPAC1-(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
SMILESCOc1cc(OCc2cccc(CC(=O)c3cccc(C)c3Cl)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C30H24ClN3O5S/c1-17-6-4-9-21(28(17)31)24(35)11-18-7-5-8-19(10-18)16-38-25-12-20(36-2)13-26-22(25)14-27(39-26)23-15-34-29(32-23)40-30(33-34)37-3/h4-10,12-15H,11,16H2,1-3H3
InChIKeyDOBHNTRTHUTALC-UHFFFAOYSA-N
MW574.06 g/mol
LogP7.19
Rot. Bonds9

About 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

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 (PubChem CID 157494539) has the molecular formula C30H24ClN3O5S and a molecular weight of 574.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID157494539
Molecular FormulaC30H24ClN3O5S
Molecular Weight574.06 g/mol
Exact Mass573.11
IUPAC Name1-(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
SMILESCOc1cc(OCc2cccc(CC(=O)c3cccc(C)c3Cl)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C30H24ClN3O5S/c1-17-6-4-9-21(28(17)31)24(35)11-18-7-5-8-19(10-18)16-38-25-12-20(36-2)13-26-22(25)14-27(39-26)23-15-34-29(32-23)40-30(33-34)37-3/h4-10,12-15H,11,16H2,1-3H3
InChIKeyDOBHNTRTHUTALC-UHFFFAOYSA-N
XLogP7.19
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 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
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
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
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
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
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
[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-methylphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 118068378
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
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
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OCc2cccc(CC(=O)c3cccc(C)c3Cl)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 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?
The InChIKey is DOBHNTRTHUTALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O5S/c1-17-6-4-9-21(28(17)31)24(35)11-18-7-5-8-19(10-18)16-38-25-12-20(36-2)13-26-22(25)14-27(39-26)23-15-34-29(32-23)40-30(33-34)37-3/h4-10,12-15H,11,16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 574.06 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157494539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).