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

C25H15NO5S — CID 46933442

IUPAC8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESO=C(O)/C=C/c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIInChI=1S/C25H15NO5S/c27-22(28)11-6-14-4-7-15(8-5-14)24-26-20(13-32-24)16-9-10-21-19(12-16)17-2-1-3-18(25(29)30)23(17)31-21/h1-13H,(H,27,28)(H,29,30)/b11-6+
InChIKeyKHXPSOZDSPHWJF-IZZDOVSWSA-N
MW441.46 g/mol
LogP6.17
Rot. Bonds5

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

8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (PubChem CID 46933442) has the molecular formula C25H15NO5S and a molecular weight of 441.46 g/mol. Its IUPAC name is 8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.

Molecular Properties

Compound Name8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
PubChem CID46933442
Molecular FormulaC25H15NO5S
Molecular Weight441.46 g/mol
Exact Mass441.07
IUPAC Name8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESO=C(O)/C=C/c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIInChI=1S/C25H15NO5S/c27-22(28)11-6-14-4-7-15(8-5-14)24-26-20(13-32-24)16-9-10-21-19(12-16)17-2-1-3-18(25(29)30)23(17)31-21/h1-13H,(H,27,28)(H,29,30)/b11-6+
InChIKeyKHXPSOZDSPHWJF-IZZDOVSWSA-N
XLogP6.17
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The IUPAC name of 8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (CID 46933442) is 8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.
What is the SMILES notation for 8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The canonical SMILES for 8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is O=C(O)/C=C/c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1.
What is the InChIKey of 8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The InChIKey is KHXPSOZDSPHWJF-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H15NO5S/c27-22(28)11-6-14-4-7-15(8-5-14)24-26-20(13-32-24)16-9-10-21-19(12-16)17-2-1-3-18(25(29)30)23(17)31-21/h1-13H,(H,27,28)(H,29,30)/b11-6+.
What are the key properties of 8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid has a molecular weight of 441.46 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is sourced from PubChem (CID 46933442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).