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

C21H17N3O2S — CID 126550040

IUPAC2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1cc(OCc2ccccc2)c2cc(-c3cn4nc(C)sc4n3)oc2c1
InChIInChI=1S/C21H17N3O2S/c1-13-8-18(25-12-15-6-4-3-5-7-15)16-10-20(26-19(16)9-13)17-11-24-21(22-17)27-14(2)23-24/h3-11H,12H2,1-2H3
InChIKeyPWSTUXDCIYUEMD-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.40
Rot. Bonds4

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

2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 126550040) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID126550040
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1cc(OCc2ccccc2)c2cc(-c3cn4nc(C)sc4n3)oc2c1
InChIInChI=1S/C21H17N3O2S/c1-13-8-18(25-12-15-6-4-3-5-7-15)16-10-20(26-19(16)9-13)17-11-24-21(22-17)27-14(2)23-24/h3-11H,12H2,1-2H3
InChIKeyPWSTUXDCIYUEMD-UHFFFAOYSA-N
XLogP5.40
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 155544936
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
[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol
CID 155545221
6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 122521872
6-(6-methoxy-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[1,2-b][1,2,4]triazine
CID 126683693
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-[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
2-methoxy-6-[6-methoxy-4-[[3-(6-methyl-3-pyridinyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 118042410
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
4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]morpholine
CID 154632809
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole (CID 126550040) is 2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole is Cc1cc(OCc2ccccc2)c2cc(-c3cn4nc(C)sc4n3)oc2c1.
What is the InChIKey of 2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is PWSTUXDCIYUEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13-8-18(25-12-15-6-4-3-5-7-15)16-10-20(26-19(16)9-13)17-11-24-21(22-17)27-14(2)23-24/h3-11H,12H2,1-2H3.
What are the key properties of 2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole?
2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 375.45 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 126550040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).