potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide

C25H28FIKNO6S — CID 172716536

About potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide

potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide (PubChem CID 172716536) has the molecular formula C25H28FIKNO6S and a molecular weight of 655.57 g/mol. Its IUPAC name is potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide.

Molecular Properties

• Compound Name: potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide
• PubChem CID: 172716536
• Molecular Formula: C25H28FIKNO6S
• Molecular Weight: 655.57 g/mol
• Exact Mass: 655.03
• IUPAC Name: potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide
• SMILES: CCOC(=O)C(Cc1ccc(OCc2csc(-c3cc(OC)cc(OC)c3)n2)c(F)c1)OCC.[I-].[K+]
• InChI: InChI=1S/C25H28FNO6S.HI.K/c1-5-31-23(25(28)32-6-2)10-16-7-8-22(21(26)9-16)33-14-18-15-34-24(27-18)17-11-19(29-3)13-20(12-17)30-4;;/h7-9,11-13,15,23H,5-6,10,14H2,1-4H3;1H;/q;;+1/p-1
• InChIKey: FYAJQWOAFJRGAW-UHFFFAOYSA-M
• XLogP: -0.94
• TPSA: 76.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.57
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide?

The IUPAC name of potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide (CID 172716536) is potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide.

What is the SMILES notation for potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide?

The canonical SMILES for potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide is CCOC(=O)C(Cc1ccc(OCc2csc(-c3cc(OC)cc(OC)c3)n2)c(F)c1)OCC.[I-].[K+].

What is the InChIKey of potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide?

The InChIKey is FYAJQWOAFJRGAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28FNO6S.HI.K/c1-5-31-23(25(28)32-6-2)10-16-7-8-22(21(26)9-16)33-14-18-15-34-24(27-18)17-11-19(29-3)13-20(12-17)30-4;;/h7-9,11-13,15,23H,5-6,10,14H2,1-4H3;1H;/q;;+1/p-1.

What are the key properties of potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide?

potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide has a molecular weight of 655.57 g/mol, XLogP of -0.94, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide is sourced from PubChem (CID 172716536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).