3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid

C25H22N2O5S — CID 67771808

IUPAC3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid
SMILESNS(=O)(=O)c1ccccc1-c1oc(Cc2ccc(CCC(=O)O)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H22N2O5S/c26-33(30,31)21-9-5-4-8-20(21)25-24(19-6-2-1-3-7-19)27-22(32-25)16-18-12-10-17(11-13-18)14-15-23(28)29/h1-13H,14-16H2,(H,28,29)(H2,26,30,31)
InChIKeyJBGSOIQGFPJJAT-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.26
Rot. Bonds8

About 3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid

3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid (PubChem CID 67771808) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid
PubChem CID67771808
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid
SMILESNS(=O)(=O)c1ccccc1-c1oc(Cc2ccc(CCC(=O)O)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H22N2O5S/c26-33(30,31)21-9-5-4-8-20(21)25-24(19-6-2-1-3-7-19)27-22(32-25)16-18-12-10-17(11-13-18)14-15-23(28)29/h1-13H,14-16H2,(H,28,29)(H2,26,30,31)
InChIKeyJBGSOIQGFPJJAT-UHFFFAOYSA-N
XLogP4.26
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid (CID 67771808) is 3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid is NS(=O)(=O)c1ccccc1-c1oc(Cc2ccc(CCC(=O)O)cc2)nc1-c1ccccc1.
What is the InChIKey of 3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is JBGSOIQGFPJJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c26-33(30,31)21-9-5-4-8-20(21)25-24(19-6-2-1-3-7-19)27-22(32-25)16-18-12-10-17(11-13-18)14-15-23(28)29/h1-13H,14-16H2,(H,28,29)(H2,26,30,31).
What are the key properties of 3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid?
3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 462.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 67771808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).