8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid

C28H24N2O4S — CID 46933148

IUPAC8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESCC1CN(c2ccc(-c3nc(-c4ccc5oc6c(C(=O)O)cccc6c5c4)cs3)cc2)CC(C)O1
InChIInChI=1S/C28H24N2O4S/c1-16-13-30(14-17(2)33-16)20-9-6-18(7-10-20)27-29-24(15-35-27)19-8-11-25-23(12-19)21-4-3-5-22(28(31)32)26(21)34-25/h3-12,15-17H,13-14H2,1-2H3,(H,31,32)
InChIKeyFCGRHUFSNGTRSH-UHFFFAOYSA-N
MW484.58 g/mol
LogP6.69
Rot. Bonds4

About 8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid

8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (PubChem CID 46933148) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.

Molecular Properties

Compound Name8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
PubChem CID46933148
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Name8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESCC1CN(c2ccc(-c3nc(-c4ccc5oc6c(C(=O)O)cccc6c5c4)cs3)cc2)CC(C)O1
InChIInChI=1S/C28H24N2O4S/c1-16-13-30(14-17(2)33-16)20-9-6-18(7-10-20)27-29-24(15-35-27)19-8-11-25-23(12-19)21-4-3-5-22(28(31)32)26(21)34-25/h3-12,15-17H,13-14H2,1-2H3,(H,31,32)
InChIKeyFCGRHUFSNGTRSH-UHFFFAOYSA-N
XLogP6.69
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The IUPAC name of 8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (CID 46933148) is 8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.
What is the SMILES notation for 8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The canonical SMILES for 8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is CC1CN(c2ccc(-c3nc(-c4ccc5oc6c(C(=O)O)cccc6c5c4)cs3)cc2)CC(C)O1.
What is the InChIKey of 8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The InChIKey is FCGRHUFSNGTRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-16-13-30(14-17(2)33-16)20-9-6-18(7-10-20)27-29-24(15-35-27)19-8-11-25-23(12-19)21-4-3-5-22(28(31)32)26(21)34-25/h3-12,15-17H,13-14H2,1-2H3,(H,31,32).
What are the key properties of 8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid has a molecular weight of 484.58 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is sourced from PubChem (CID 46933148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).