3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid

C25H25N3O3S — CID 69189212

About 3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid

3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 69189212) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 69189212
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: 3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
• SMILES: Cc1cccc(-c2nc(C)c(COc3ccc(C(CC(=O)O)c4nccn4C)cc3)s2)c1
• InChI: InChI=1S/C25H25N3O3S/c1-16-5-4-6-19(13-16)25-27-17(2)22(32-25)15-31-20-9-7-18(8-10-20)21(14-23(29)30)24-26-11-12-28(24)3/h4-13,21H,14-15H2,1-3H3,(H,29,30)
• InChIKey: SZPANCOBEJXRAU-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (CID 69189212) is 3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is Cc1cccc(-c2nc(C)c(COc3ccc(C(CC(=O)O)c4nccn4C)cc3)s2)c1.

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

The InChIKey is SZPANCOBEJXRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-16-5-4-6-19(13-16)25-27-17(2)22(32-25)15-31-20-9-7-18(8-10-20)21(14-23(29)30)24-26-11-12-28(24)3/h4-13,21H,14-15H2,1-3H3,(H,29,30).

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

3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 447.56 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69189212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).