3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one

C31H42N2O4S — CID 123141787

About 3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one

3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one (PubChem CID 123141787) has the molecular formula C31H42N2O4S and a molecular weight of 538.75 g/mol. Its IUPAC name is 3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one
• PubChem CID: 123141787
• Molecular Formula: C31H42N2O4S
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.29
• IUPAC Name: 3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one
• SMILES: CCCCCCCCCCCC(=O)n1c(O)c(Cc2ccc(OCCc3ccc(CC)cn3)cc2)sc1=O
• InChI: InChI=1S/C31H42N2O4S/c1-3-5-6-7-8-9-10-11-12-13-29(34)33-30(35)28(38-31(33)36)22-25-15-18-27(19-16-25)37-21-20-26-17-14-24(4-2)23-32-26/h14-19,23,35H,3-13,20-22H2,1-2H3
• InChIKey: IAQAYKONXDZENT-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one?

The IUPAC name of 3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one (CID 123141787) is 3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one.

What is the SMILES notation for 3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one?

The canonical SMILES for 3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one is CCCCCCCCCCCC(=O)n1c(O)c(Cc2ccc(OCCc3ccc(CC)cn3)cc2)sc1=O.

What is the InChIKey of 3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one?

The InChIKey is IAQAYKONXDZENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4S/c1-3-5-6-7-8-9-10-11-12-13-29(34)33-30(35)28(38-31(33)36)22-25-15-18-27(19-16-25)37-21-20-26-17-14-24(4-2)23-32-26/h14-19,23,35H,3-13,20-22H2,1-2H3.

What are the key properties of 3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one?

3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one has a molecular weight of 538.75 g/mol, XLogP of 7.35, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 123141787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).