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

C26H20N2O3S — CID 46933145

IUPAC8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESO=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCC5)cc4)n3)cc12
InChIInChI=1S/C26H20N2O3S/c29-26(30)20-5-3-4-19-21-14-17(8-11-23(21)31-24(19)20)22-15-32-25(27-22)16-6-9-18(10-7-16)28-12-1-2-13-28/h3-11,14-15H,1-2,12-13H2,(H,29,30)
InChIKeyNMYDRYXXJUMSIV-UHFFFAOYSA-N
MW440.52 g/mol
LogP6.67
Rot. Bonds4

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

8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (PubChem CID 46933145) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is 8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.

Molecular Properties

Compound Name8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
PubChem CID46933145
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC Name8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESO=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCC5)cc4)n3)cc12
InChIInChI=1S/C26H20N2O3S/c29-26(30)20-5-3-4-19-21-14-17(8-11-23(21)31-24(19)20)22-15-32-25(27-22)16-6-9-18(10-7-16)28-12-1-2-13-28/h3-11,14-15H,1-2,12-13H2,(H,29,30)
InChIKeyNMYDRYXXJUMSIV-UHFFFAOYSA-N
XLogP6.67
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The IUPAC name of 8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (CID 46933145) is 8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.
What is the SMILES notation for 8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The canonical SMILES for 8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCC5)cc4)n3)cc12.
What is the InChIKey of 8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The InChIKey is NMYDRYXXJUMSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c29-26(30)20-5-3-4-19-21-14-17(8-11-23(21)31-24(19)20)22-15-32-25(27-22)16-6-9-18(10-7-16)28-12-1-2-13-28/h3-11,14-15H,1-2,12-13H2,(H,29,30).
What are the key properties of 8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid has a molecular weight of 440.52 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is sourced from PubChem (CID 46933145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).