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

C24H18N2O3S — CID 46933003

IUPAC8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESCN(C)c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIInChI=1S/C24H18N2O3S/c1-26(2)16-9-6-14(7-10-16)23-25-20(13-30-23)15-8-11-21-19(12-15)17-4-3-5-18(24(27)28)22(17)29-21/h3-13H,1-2H3,(H,27,28)
InChIKeySTYVIJRTQDQWFD-UHFFFAOYSA-N
MW414.49 g/mol
LogP6.14
Rot. Bonds4

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

8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (PubChem CID 46933003) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.

Molecular Properties

Compound Name8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
PubChem CID46933003
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESCN(C)c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIInChI=1S/C24H18N2O3S/c1-26(2)16-9-6-14(7-10-16)23-25-20(13-30-23)15-8-11-21-19(12-15)17-4-3-5-18(24(27)28)22(17)29-21/h3-13H,1-2H3,(H,27,28)
InChIKeySTYVIJRTQDQWFD-UHFFFAOYSA-N
XLogP6.14
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The IUPAC name of 8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (CID 46933003) is 8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.
What is the SMILES notation for 8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The canonical SMILES for 8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is CN(C)c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1.
What is the InChIKey of 8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The InChIKey is STYVIJRTQDQWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-26(2)16-9-6-14(7-10-16)23-25-20(13-30-23)15-8-11-21-19(12-15)17-4-3-5-18(24(27)28)22(17)29-21/h3-13H,1-2H3,(H,27,28).
What are the key properties of 8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid has a molecular weight of 414.49 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is sourced from PubChem (CID 46933003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).