ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate

C26H30F3N3O5S — CID 68713557

About ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate

ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate (PubChem CID 68713557) has the molecular formula C26H30F3N3O5S and a molecular weight of 553.60 g/mol. Its IUPAC name is ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate
• PubChem CID: 68713557
• Molecular Formula: C26H30F3N3O5S
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.19
• IUPAC Name: ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate
• SMILES: CCOC(=O)C(C)Oc1ccc(CNC(=O)C2SCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)cc1
• InChI: InChI=1S/C26H30F3N3O5S/c1-3-36-26(35)15(2)37-19-6-4-16(5-7-19)14-31-24(34)25-32(8-9-38-25)23(33)12-18(30)10-17-11-21(28)22(29)13-20(17)27/h4-7,11,13,15,18,25H,3,8-10,12,14,30H2,1-2H3,(H,31,34)
• InChIKey: YNYBGKCOJWHSCS-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate?

The IUPAC name of ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate (CID 68713557) is ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate.

What is the SMILES notation for ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate?

The canonical SMILES for ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(CNC(=O)C2SCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)cc1.

What is the InChIKey of ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate?

The InChIKey is YNYBGKCOJWHSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O5S/c1-3-36-26(35)15(2)37-19-6-4-16(5-7-19)14-31-24(34)25-32(8-9-38-25)23(33)12-18(30)10-17-11-21(28)22(29)13-20(17)27/h4-7,11,13,15,18,25H,3,8-10,12,14,30H2,1-2H3,(H,31,34).

What are the key properties of ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate?

ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate has a molecular weight of 553.60 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate is sourced from PubChem (CID 68713557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).