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

C23H13NO5S — CID 46933149

IUPAC8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIInChI=1S/C23H13NO5S/c25-22(26)13-6-4-12(5-7-13)21-24-18(11-30-21)14-8-9-19-17(10-14)15-2-1-3-16(23(27)28)20(15)29-19/h1-11H,(H,25,26)(H,27,28)
InChIKeyOLLCUWXYFSWOKO-UHFFFAOYSA-N
MW415.43 g/mol
LogP5.77
Rot. Bonds4

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

8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (PubChem CID 46933149) has the molecular formula C23H13NO5S and a molecular weight of 415.43 g/mol. Its IUPAC name is 8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.

Molecular Properties

Compound Name8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
PubChem CID46933149
Molecular FormulaC23H13NO5S
Molecular Weight415.43 g/mol
Exact Mass415.05
IUPAC Name8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIInChI=1S/C23H13NO5S/c25-22(26)13-6-4-12(5-7-13)21-24-18(11-30-21)14-8-9-19-17(10-14)15-2-1-3-16(23(27)28)20(15)29-19/h1-11H,(H,25,26)(H,27,28)
InChIKeyOLLCUWXYFSWOKO-UHFFFAOYSA-N
XLogP5.77
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.43
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The IUPAC name of 8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (CID 46933149) is 8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.
What is the SMILES notation for 8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The canonical SMILES for 8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is O=C(O)c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1.
What is the InChIKey of 8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The InChIKey is OLLCUWXYFSWOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NO5S/c25-22(26)13-6-4-12(5-7-13)21-24-18(11-30-21)14-8-9-19-17(10-14)15-2-1-3-16(23(27)28)20(15)29-19/h1-11H,(H,25,26)(H,27,28).
What are the key properties of 8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid has a molecular weight of 415.43 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-carboxyphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is sourced from PubChem (CID 46933149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).