2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid

C30H22N2O5S2 — CID 69292590

IUPAC2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2csc(-c3cccc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C30H22N2O5S2/c33-30(34)25(17-19-7-2-1-3-8-19)32-39(35,36)21-15-13-20(14-16-21)26-18-38-29(31-26)24-11-6-10-23-22-9-4-5-12-27(22)37-28(23)24/h1-16,18,25,32H,17H2,(H,33,34)
InChIKeyARBIOIDSTKTZCU-UHFFFAOYSA-N
MW554.65 g/mol
LogP6.35
Rot. Bonds8

About 2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid

2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 69292590) has the molecular formula C30H22N2O5S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID69292590
Molecular FormulaC30H22N2O5S2
Molecular Weight554.65 g/mol
Exact Mass554.10
IUPAC Name2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2csc(-c3cccc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C30H22N2O5S2/c33-30(34)25(17-19-7-2-1-3-8-19)32-39(35,36)21-15-13-20(14-16-21)26-18-38-29(31-26)24-11-6-10-23-22-9-4-5-12-27(22)37-28(23)24/h1-16,18,25,32H,17H2,(H,33,34)
InChIKeyARBIOIDSTKTZCU-UHFFFAOYSA-N
XLogP6.35
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 69292590) is 2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2csc(-c3cccc4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is ARBIOIDSTKTZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O5S2/c33-30(34)25(17-19-7-2-1-3-8-19)32-39(35,36)21-15-13-20(14-16-21)26-18-38-29(31-26)24-11-6-10-23-22-9-4-5-12-27(22)37-28(23)24/h1-16,18,25,32H,17H2,(H,33,34).
What are the key properties of 2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 554.65 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 69292590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).