2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid

C29H28N2O6S — CID 22087557

About 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid

2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid (PubChem CID 22087557) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
• PubChem CID: 22087557
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)S(=O)(=O)/C=C/c2ccccc2)c1
• InChI: InChI=1S/C29H28N2O6S/c1-22-27(30-29(37-22)25-12-6-3-7-13-25)15-17-36-26-14-8-11-24(19-26)20-31(21-28(32)33)38(34,35)18-16-23-9-4-2-5-10-23/h2-14,16,18-19H,15,17,20-21H2,1H3,(H,32,33)/b18-16+
• InChIKey: PJCSRTKAJBIREJ-FBMGVBCBSA-N
• XLogP: 5.16
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid?

The IUPAC name of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid (CID 22087557) is 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid.

What is the SMILES notation for 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid?

The canonical SMILES for 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)S(=O)(=O)/C=C/c2ccccc2)c1.

What is the InChIKey of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid?

The InChIKey is PJCSRTKAJBIREJ-FBMGVBCBSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-22-27(30-29(37-22)25-12-6-3-7-13-25)15-17-36-26-14-8-11-24(19-26)20-31(21-28(32)33)38(34,35)18-16-23-9-4-2-5-10-23/h2-14,16,18-19H,15,17,20-21H2,1H3,(H,32,33)/b18-16+.

What are the key properties of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid?

2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid has a molecular weight of 532.62 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 22087557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).