2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid

C23H23F3N2O3S — CID 11317226

About 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid

2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid (PubChem CID 11317226) has the molecular formula C23H23F3N2O3S and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid
• PubChem CID: 11317226
• Molecular Formula: C23H23F3N2O3S
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.14
• IUPAC Name: 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid
• SMILES: CCN(Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
• InChI: InChI=1S/C23H23F3N2O3S/c1-4-28(18-9-10-19(14(2)11-18)31-13-21(29)30)12-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3,(H,29,30)
• InChIKey: NPSSICZZUQXFNB-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid (CID 11317226) is 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid is CCN(Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1.

What is the InChIKey of 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid?

The InChIKey is NPSSICZZUQXFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3S/c1-4-28(18-9-10-19(14(2)11-18)31-13-21(29)30)12-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3,(H,29,30).

What are the key properties of 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid?

2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid has a molecular weight of 464.51 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11317226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).