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

C21H16ClN3O4S — CID 155523812

IUPAC6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2ccc(Cl)cc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C21H16ClN3O4S/c1-26-14-7-17(28-11-12-3-5-13(22)6-4-12)15-9-19(29-18(15)8-14)16-10-25-20(23-16)30-21(24-25)27-2/h3-10H,11H2,1-2H3
InChIKeyIWZAYMBTKOQUMH-UHFFFAOYSA-N
MW441.90 g/mol
LogP5.45
Rot. Bonds6

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

6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 155523812) has the molecular formula C21H16ClN3O4S and a molecular weight of 441.90 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID155523812
Molecular FormulaC21H16ClN3O4S
Molecular Weight441.90 g/mol
Exact Mass441.06
IUPAC Name6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2ccc(Cl)cc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C21H16ClN3O4S/c1-26-14-7-17(28-11-12-3-5-13(22)6-4-12)15-9-19(29-18(15)8-14)16-10-25-20(23-16)30-21(24-25)27-2/h3-10H,11H2,1-2H3
InChIKeyIWZAYMBTKOQUMH-UHFFFAOYSA-N
XLogP5.45
TPSA71.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.90
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole (CID 155523812) is 6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OCc2ccc(Cl)cc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is IWZAYMBTKOQUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4S/c1-26-14-7-17(28-11-12-3-5-13(22)6-4-12)15-9-19(29-18(15)8-14)16-10-25-20(23-16)30-21(24-25)27-2/h3-10H,11H2,1-2H3.
What are the key properties of 6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?
6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 441.90 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-chlorophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 155523812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).