N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide

C33H46FN2O2S+ — CID 19923804

About N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide

N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide (PubChem CID 19923804) has the molecular formula C33H46FN2O2S+ and a molecular weight of 553.81 g/mol. Its IUPAC name is N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide
• PubChem CID: 19923804
• Molecular Formula: C33H46FN2O2S+
• Molecular Weight: 553.81 g/mol
• Exact Mass: 553.33
• IUPAC Name: N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(-c3scc[n+]3CC)c2)cc1F
• InChI: InChI=1S/C33H45FN2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-38-31-20-19-27(24-30(31)34)25-32(37)35-29-18-16-17-28(26-29)33-36(4-2)21-23-39-33/h16-21,23-24,26H,3-15,22,25H2,1-2H3/p+1
• InChIKey: XOFMNMHPZGXLBJ-UHFFFAOYSA-O
• XLogP: 9.12
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.81
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide?

The IUPAC name of N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide (CID 19923804) is N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide.

What is the SMILES notation for N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide?

The canonical SMILES for N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide is CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(-c3scc[n+]3CC)c2)cc1F.

What is the InChIKey of N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide?

The InChIKey is XOFMNMHPZGXLBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H45FN2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-38-31-20-19-27(24-30(31)34)25-32(37)35-29-18-16-17-28(26-29)33-36(4-2)21-23-39-33/h16-21,23-24,26H,3-15,22,25H2,1-2H3/p+1.

What are the key properties of N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide?

N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide has a molecular weight of 553.81 g/mol, XLogP of 9.12, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide is sourced from PubChem (CID 19923804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).