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

C21H16IN3O4S — CID 122521872

IUPAC6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2cccc(I)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C21H16IN3O4S/c1-26-14-7-17(28-11-12-4-3-5-13(22)6-12)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
InChIKeyOBBIPGAKOMVKNF-UHFFFAOYSA-N
MW533.35 g/mol
LogP5.40
Rot. Bonds6

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

6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 122521872) has the molecular formula C21H16IN3O4S and a molecular weight of 533.35 g/mol. Its IUPAC name is 6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID122521872
Molecular FormulaC21H16IN3O4S
Molecular Weight533.35 g/mol
Exact Mass532.99
IUPAC Name6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2cccc(I)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C21H16IN3O4S/c1-26-14-7-17(28-11-12-4-3-5-13(22)6-12)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
InChIKeyOBBIPGAKOMVKNF-UHFFFAOYSA-N
XLogP5.40
TPSA71.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.35
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole (CID 122521872) is 6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OCc2cccc(I)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is OBBIPGAKOMVKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16IN3O4S/c1-26-14-7-17(28-11-12-4-3-5-13(22)6-12)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-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?
6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 533.35 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 122521872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).