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

C22H14N2O3S — CID 46933002

IUPAC8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESNc1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIInChI=1S/C22H14N2O3S/c23-14-7-4-12(5-8-14)21-24-18(11-28-21)13-6-9-19-17(10-13)15-2-1-3-16(22(25)26)20(15)27-19/h1-11H,23H2,(H,25,26)
InChIKeyXAXRETYEKMHBIX-UHFFFAOYSA-N
MW386.43 g/mol
LogP5.66
Rot. Bonds3

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

8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (PubChem CID 46933002) has the molecular formula C22H14N2O3S and a molecular weight of 386.43 g/mol. Its IUPAC name is 8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.

Molecular Properties

Compound Name8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
PubChem CID46933002
Molecular FormulaC22H14N2O3S
Molecular Weight386.43 g/mol
Exact Mass386.07
IUPAC Name8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESNc1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIInChI=1S/C22H14N2O3S/c23-14-7-4-12(5-8-14)21-24-18(11-28-21)13-6-9-19-17(10-13)15-2-1-3-16(22(25)26)20(15)27-19/h1-11H,23H2,(H,25,26)
InChIKeyXAXRETYEKMHBIX-UHFFFAOYSA-N
XLogP5.66
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The IUPAC name of 8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (CID 46933002) is 8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.
What is the SMILES notation for 8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The canonical SMILES for 8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is Nc1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1.
What is the InChIKey of 8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The InChIKey is XAXRETYEKMHBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3S/c23-14-7-4-12(5-8-14)21-24-18(11-28-21)13-6-9-19-17(10-13)15-2-1-3-16(22(25)26)20(15)27-19/h1-11H,23H2,(H,25,26).
What are the key properties of 8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-aminophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is sourced from PubChem (CID 46933002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).