3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid

C23H25N3O7S2 — CID 87541290

About 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid

3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid (PubChem CID 87541290) has the molecular formula C23H25N3O7S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
• PubChem CID: 87541290
• Molecular Formula: C23H25N3O7S2
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.11
• IUPAC Name: 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
• SMILES: CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(OCCOc3ccccc3CCC(=O)O)cc2)s1
• InChI: InChI=1S/C23H25N3O7S2/c1-15-22(34-23(24-15)25-16(2)27)35(30,31)26-18-8-10-19(11-9-18)32-13-14-33-20-6-4-3-5-17(20)7-12-21(28)29/h3-6,8-11,26H,7,12-14H2,1-2H3,(H,28,29)(H,24,25,27)
• InChIKey: AVAHHJYBSVYFPK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 143.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid (CID 87541290) is 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid is CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(OCCOc3ccccc3CCC(=O)O)cc2)s1.

What is the InChIKey of 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid?

The InChIKey is AVAHHJYBSVYFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S2/c1-15-22(34-23(24-15)25-16(2)27)35(30,31)26-18-8-10-19(11-9-18)32-13-14-33-20-6-4-3-5-17(20)7-12-21(28)29/h3-6,8-11,26H,7,12-14H2,1-2H3,(H,28,29)(H,24,25,27).

What are the key properties of 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid?

3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid has a molecular weight of 519.60 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 87541290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).