5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one

C42H52N2O4S — CID 123162089

About 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one

5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one (PubChem CID 123162089) has the molecular formula C42H52N2O4S and a molecular weight of 680.96 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one
• PubChem CID: 123162089
• Molecular Formula: C42H52N2O4S
• Molecular Weight: 680.96 g/mol
• Exact Mass: 680.36
• IUPAC Name: 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)n1c(O)c(Cc2ccc(OCCc3ccc(CC)cn3)cc2)sc1=O
• InChI: InChI=1S/C42H52N2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-40(45)44-41(46)39(49-42(44)47)33-36-26-29-38(30-27-36)48-32-31-37-28-25-35(4-2)34-43-37/h5-6,8-9,11-12,14-15,17-18,20-21,25-30,34,46H,3-4,7,10,13,16,19,22-24,31-33H2,1-2H3
• InChIKey: WVBOYXVXESNYNM-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.96
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one?

The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one (CID 123162089) is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one.

What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one?

The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one is CCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)n1c(O)c(Cc2ccc(OCCc3ccc(CC)cn3)cc2)sc1=O.

What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one?

The InChIKey is WVBOYXVXESNYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-40(45)44-41(46)39(49-42(44)47)33-36-26-29-38(30-27-36)48-32-31-37-28-25-35(4-2)34-43-37/h5-6,8-9,11-12,14-15,17-18,20-21,25-30,34,46H,3-4,7,10,13,16,19,22-24,31-33H2,1-2H3.

What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one?

5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one has a molecular weight of 680.96 g/mol, XLogP of 10.29, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-3-tricosa-5,8,11,14,17,20-hexaenoyl-1,3-thiazol-2-one is sourced from PubChem (CID 123162089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).