3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid

C28H28N2O3S — CID 58626653

About 3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid

3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 58626653) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 58626653
• Molecular Formula: C28H28N2O3S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.18
• IUPAC Name: 3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1cc(OCCc2nc(-c3ccc(-c4ccccc4C)nc3)sc2C)ccc1CCC(=O)O
• InChI: InChI=1S/C28H28N2O3S/c1-18-6-4-5-7-24(18)26-12-9-22(17-29-26)28-30-25(20(3)34-28)14-15-33-23-11-8-21(19(2)16-23)10-13-27(31)32/h4-9,11-12,16-17H,10,13-15H2,1-3H3,(H,31,32)
• InChIKey: WIYDIITWRRTURA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (CID 58626653) is 3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1cc(OCCc2nc(-c3ccc(-c4ccccc4C)nc3)sc2C)ccc1CCC(=O)O.

What is the InChIKey of 3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is WIYDIITWRRTURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-18-6-4-5-7-24(18)26-12-9-22(17-29-26)28-30-25(20(3)34-28)14-15-33-23-11-8-21(19(2)16-23)10-13-27(31)32/h4-9,11-12,16-17H,10,13-15H2,1-3H3,(H,31,32).

What are the key properties of 3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?

3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 472.61 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58626653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).