8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid

C22H12INO3S — CID 46933295

IUPAC8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESO=C(O)c1cccc2c1oc1ccc(-c3csc(-c4cccc(I)c4)n3)cc12
InChIInChI=1S/C22H12INO3S/c23-14-4-1-3-13(9-14)21-24-18(11-28-21)12-7-8-19-17(10-12)15-5-2-6-16(22(25)26)20(15)27-19/h1-11H,(H,25,26)
InChIKeyDSFHVHHMKNFHKR-UHFFFAOYSA-N
MW497.31 g/mol
LogP6.68
Rot. Bonds3

About 8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid

8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (PubChem CID 46933295) has the molecular formula C22H12INO3S and a molecular weight of 497.31 g/mol. Its IUPAC name is 8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.

Molecular Properties

Compound Name8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
PubChem CID46933295
Molecular FormulaC22H12INO3S
Molecular Weight497.31 g/mol
Exact Mass496.96
IUPAC Name8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESO=C(O)c1cccc2c1oc1ccc(-c3csc(-c4cccc(I)c4)n3)cc12
InChIInChI=1S/C22H12INO3S/c23-14-4-1-3-13(9-14)21-24-18(11-28-21)12-7-8-19-17(10-12)15-5-2-6-16(22(25)26)20(15)27-19/h1-11H,(H,25,26)
InChIKeyDSFHVHHMKNFHKR-UHFFFAOYSA-N
XLogP6.68
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.31
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The IUPAC name of 8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (CID 46933295) is 8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.
What is the SMILES notation for 8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The canonical SMILES for 8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4cccc(I)c4)n3)cc12.
What is the InChIKey of 8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The InChIKey is DSFHVHHMKNFHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12INO3S/c23-14-4-1-3-13(9-14)21-24-18(11-28-21)12-7-8-19-17(10-12)15-5-2-6-16(22(25)26)20(15)27-19/h1-11H,(H,25,26).
What are the key properties of 8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid has a molecular weight of 497.31 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-iodophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is sourced from PubChem (CID 46933295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).