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

C26H20N2O5S — CID 67621615

IUPAC3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid
SMILESCc1cc(Cc2nc(-c3ccccc3)c(-c3ccccc3S(N)(=O)=O)o2)ccc1C#CC(=O)O
InChIInChI=1S/C26H20N2O5S/c1-17-15-18(11-12-19(17)13-14-24(29)30)16-23-28-25(20-7-3-2-4-8-20)26(33-23)21-9-5-6-10-22(21)34(27,31)32/h2-12,15H,16H2,1H3,(H,29,30)(H2,27,31,32)
InChIKeyVRWZXAGIKMHXSJ-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.99
Rot. Bonds5

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

3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid (PubChem CID 67621615) has the molecular formula C26H20N2O5S and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid
PubChem CID67621615
Molecular FormulaC26H20N2O5S
Molecular Weight472.52 g/mol
Exact Mass472.11
IUPAC Name3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid
SMILESCc1cc(Cc2nc(-c3ccccc3)c(-c3ccccc3S(N)(=O)=O)o2)ccc1C#CC(=O)O
InChIInChI=1S/C26H20N2O5S/c1-17-15-18(11-12-19(17)13-14-24(29)30)16-23-28-25(20-7-3-2-4-8-20)26(33-23)21-9-5-6-10-22(21)34(27,31)32/h2-12,15H,16H2,1H3,(H,29,30)(H2,27,31,32)
InChIKeyVRWZXAGIKMHXSJ-UHFFFAOYSA-N
XLogP3.99
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid (CID 67621615) is 3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid is Cc1cc(Cc2nc(-c3ccccc3)c(-c3ccccc3S(N)(=O)=O)o2)ccc1C#CC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid?
The InChIKey is VRWZXAGIKMHXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5S/c1-17-15-18(11-12-19(17)13-14-24(29)30)16-23-28-25(20-7-3-2-4-8-20)26(33-23)21-9-5-6-10-22(21)34(27,31)32/h2-12,15H,16H2,1H3,(H,29,30)(H2,27,31,32).
What are the key properties of 3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid?
3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid has a molecular weight of 472.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynoic acid is sourced from PubChem (CID 67621615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).