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

C23H15NO3S — CID 52940863

IUPAC8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESCc1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIInChI=1S/C23H15NO3S/c1-13-5-7-14(8-6-13)22-24-19(12-28-22)15-9-10-20-18(11-15)16-3-2-4-17(23(25)26)21(16)27-20/h2-12H,1H3,(H,25,26)
InChIKeySJDIGYUJVHXLGI-UHFFFAOYSA-N
MW385.44 g/mol
LogP6.38
Rot. Bonds3

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

8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (PubChem CID 52940863) has the molecular formula C23H15NO3S and a molecular weight of 385.44 g/mol. Its IUPAC name is 8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.

Molecular Properties

Compound Name8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
PubChem CID52940863
Molecular FormulaC23H15NO3S
Molecular Weight385.44 g/mol
Exact Mass385.08
IUPAC Name8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESCc1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIInChI=1S/C23H15NO3S/c1-13-5-7-14(8-6-13)22-24-19(12-28-22)15-9-10-20-18(11-15)16-3-2-4-17(23(25)26)21(16)27-20/h2-12H,1H3,(H,25,26)
InChIKeySJDIGYUJVHXLGI-UHFFFAOYSA-N
XLogP6.38
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The IUPAC name of 8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (CID 52940863) is 8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.
What is the SMILES notation for 8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The canonical SMILES for 8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is Cc1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1.
What is the InChIKey of 8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The InChIKey is SJDIGYUJVHXLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO3S/c1-13-5-7-14(8-6-13)22-24-19(12-28-22)15-9-10-20-18(11-15)16-3-2-4-17(23(25)26)21(16)27-20/h2-12H,1H3,(H,25,26).
What are the key properties of 8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is sourced from PubChem (CID 52940863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).