1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid

C26H31F3N2O5S — CID 143724027

About 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid

1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid (PubChem CID 143724027) has the molecular formula C26H31F3N2O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid.

Molecular Properties

• Compound Name: 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid
• PubChem CID: 143724027
• Molecular Formula: C26H31F3N2O5S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.19
• IUPAC Name: 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid
• SMILES: CC(=O)C1SCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F.CCc1ccc(OC(C)C(=O)O)cc1
• InChI: InChI=1S/C15H17F3N2O2S.C11H14O3/c1-8(21)15-20(2-3-23-15)14(22)6-10(19)4-9-5-12(17)13(18)7-11(9)16;1-3-9-4-6-10(7-5-9)14-8(2)11(12)13/h5,7,10,15H,2-4,6,19H2,1H3;4-8H,3H2,1-2H3,(H,12,13)
• InChIKey: HKBHYJSZQCRPKQ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 109.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid?

The IUPAC name of 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid (CID 143724027) is 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid.

What is the SMILES notation for 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid?

The canonical SMILES for 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid is CC(=O)C1SCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F.CCc1ccc(OC(C)C(=O)O)cc1.

What is the InChIKey of 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid?

The InChIKey is HKBHYJSZQCRPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2S.C11H14O3/c1-8(21)15-20(2-3-23-15)14(22)6-10(19)4-9-5-12(17)13(18)7-11(9)16;1-3-9-4-6-10(7-5-9)14-8(2)11(12)13/h5,7,10,15H,2-4,6,19H2,1H3;4-8H,3H2,1-2H3,(H,12,13).

What are the key properties of 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid?

1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid has a molecular weight of 540.60 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid is sourced from PubChem (CID 143724027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).