2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid

C24H23F3N2O4S — CID 10163556

About 2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid

2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid (PubChem CID 10163556) has the molecular formula C24H23F3N2O4S and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid
• PubChem CID: 10163556
• Molecular Formula: C24H23F3N2O4S
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.13
• IUPAC Name: 2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid
• SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCc1ccc(OC(C)(C)C(=O)O)cc1
• InChI: InChI=1S/C24H23F3N2O4S/c1-14-19(34-21(29-14)16-6-8-17(9-7-16)24(25,26)27)20(30)28-13-12-15-4-10-18(11-5-15)33-23(2,3)22(31)32/h4-11H,12-13H2,1-3H3,(H,28,30)(H,31,32)
• InChIKey: CMBNVUGJWXGNBN-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid (CID 10163556) is 2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCc1ccc(OC(C)(C)C(=O)O)cc1.

What is the InChIKey of 2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid?

The InChIKey is CMBNVUGJWXGNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O4S/c1-14-19(34-21(29-14)16-6-8-17(9-7-16)24(25,26)27)20(30)28-13-12-15-4-10-18(11-5-15)33-23(2,3)22(31)32/h4-11H,12-13H2,1-3H3,(H,28,30)(H,31,32).

What are the key properties of 2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid?

2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid has a molecular weight of 492.52 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 10163556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).