5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione

C35H50N2O4S — CID 118213329

About 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione

5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione (PubChem CID 118213329) has the molecular formula C35H50N2O4S and a molecular weight of 594.86 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 118213329
• Molecular Formula: C35H50N2O4S
• Molecular Weight: 594.86 g/mol
• Exact Mass: 594.35
• IUPAC Name: 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCCCCCCCCCCCCCC(=O)N1C(=O)SC(Cc2ccc(OCCc3ccc(CC)cn3)cc2)C1=O
• InChI: InChI=1S/C35H50N2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-33(38)37-34(39)32(42-35(37)40)26-29-19-22-31(23-20-29)41-25-24-30-21-18-28(4-2)27-36-30/h18-23,27,32H,3-17,24-26H2,1-2H3
• InChIKey: RXAOWDUMKLRYBV-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.86
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione (CID 118213329) is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione is CCCCCCCCCCCCCCCC(=O)N1C(=O)SC(Cc2ccc(OCCc3ccc(CC)cn3)cc2)C1=O.

What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione?

The InChIKey is RXAOWDUMKLRYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-33(38)37-34(39)32(42-35(37)40)26-29-19-22-31(23-20-29)41-25-24-30-21-18-28(4-2)27-36-30/h18-23,27,32H,3-17,24-26H2,1-2H3.

What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione?

5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione has a molecular weight of 594.86 g/mol, XLogP of 8.88, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118213329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).