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

C22H12N2O5S — CID 46933001

IUPAC8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESO=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc([N+](=O)[O-])cc4)n3)cc12
InChIInChI=1S/C22H12N2O5S/c25-22(26)16-3-1-2-15-17-10-13(6-9-19(17)29-20(15)16)18-11-30-21(23-18)12-4-7-14(8-5-12)24(27)28/h1-11H,(H,25,26)
InChIKeyFHNSBIYBHXTXGH-UHFFFAOYSA-N
MW416.41 g/mol
LogP5.98
Rot. Bonds4

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

8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (PubChem CID 46933001) has the molecular formula C22H12N2O5S and a molecular weight of 416.41 g/mol. Its IUPAC name is 8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.

Molecular Properties

Compound Name8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
PubChem CID46933001
Molecular FormulaC22H12N2O5S
Molecular Weight416.41 g/mol
Exact Mass416.05
IUPAC Name8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESO=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc([N+](=O)[O-])cc4)n3)cc12
InChIInChI=1S/C22H12N2O5S/c25-22(26)16-3-1-2-15-17-10-13(6-9-19(17)29-20(15)16)18-11-30-21(23-18)12-4-7-14(8-5-12)24(27)28/h1-11H,(H,25,26)
InChIKeyFHNSBIYBHXTXGH-UHFFFAOYSA-N
XLogP5.98
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[2-(4-Aminophenyl)thiazol-4-yl]dibenzo[b,d]furan-4-carboxylic acid
CID 46933002
8-{2-[4-(Dimethylamino)phenyl]thiazol-4-yl}dibenzo[b,d]furan-4-carboxylic acid
CID 46933003
8-[2-(4-Pyrrolidin-1-yl-phenyl)-thiazol-4-yl]-dibenzofuran-4-carboxylic acid
CID 46933145
8-[2-(4-Piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
CID 46933146
8-[2-(4-Morpholinophenyl)thiazol-4-yl]dibenzo[b,d]furan-4-carboxylic acid
CID 46933147
8-[2-[4-(2,6-Dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
CID 46933148
8-[2-(4-Carboxyphenyl)thiazol-4-yl]dibenzo[b,d]furan-4-carboxylic acid
CID 46933149
8-[2-(4-Iodophenyl)thiazol-4-yl]dibenzo[b,d]furan-4-carboxylic acid
CID 46933294
8-[2-(3-Iodophenyl)thiazol-4-yl]dibenzo[b,d]furan-4-carboxylic acid
CID 46933295
8-[2-[4-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
CID 46933442
8-[2-[3-[(E)-2-carboxyethenyl]phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
CID 46933443
8-(2-Methylthiazol-4-yl)dibenzo[b,d]furan-4-carboxylic acid
CID 52940863

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The IUPAC name of 8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (CID 46933001) is 8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.
What is the SMILES notation for 8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The canonical SMILES for 8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc([N+](=O)[O-])cc4)n3)cc12.
What is the InChIKey of 8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The InChIKey is FHNSBIYBHXTXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O5S/c25-22(26)16-3-1-2-15-17-10-13(6-9-19(17)29-20(15)16)18-11-30-21(23-18)12-4-7-14(8-5-12)24(27)28/h1-11H,(H,25,26).
What are the key properties of 8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid has a molecular weight of 416.41 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is sourced from PubChem (CID 46933001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).