[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol

C22H19N3O5S — CID 155545221

IUPAC[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol
SMILESCOc1cc(OCc2cccc(CO)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C22H19N3O5S/c1-27-15-7-18(29-12-14-5-3-4-13(6-14)11-26)16-9-20(30-19(16)8-15)17-10-25-21(23-17)31-22(24-25)28-2/h3-10,26H,11-12H2,1-2H3
InChIKeyMWYSDRPEACNXGM-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.29
Rot. Bonds7

About [3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol

[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol (PubChem CID 155545221) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is [3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol
PubChem CID155545221
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol
SMILESCOc1cc(OCc2cccc(CO)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C22H19N3O5S/c1-27-15-7-18(29-12-14-5-3-4-13(6-14)11-26)16-9-20(30-19(16)8-15)17-10-25-21(23-17)31-22(24-25)28-2/h3-10,26H,11-12H2,1-2H3
InChIKeyMWYSDRPEACNXGM-UHFFFAOYSA-N
XLogP4.29
TPSA91.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol?
The IUPAC name of [3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol (CID 155545221) is [3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol.
What is the SMILES notation for [3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol?
The canonical SMILES for [3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol is COc1cc(OCc2cccc(CO)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of [3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol?
The InChIKey is MWYSDRPEACNXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-27-15-7-18(29-12-14-5-3-4-13(6-14)11-26)16-9-20(30-19(16)8-15)17-10-25-21(23-17)31-22(24-25)28-2/h3-10,26H,11-12H2,1-2H3.
What are the key properties of [3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol?
[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol has a molecular weight of 437.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol is sourced from PubChem (CID 155545221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).