5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid

C26H28FNO5S2 — CID 59759162

About 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid

5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid (PubChem CID 59759162) has the molecular formula C26H28FNO5S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid
• PubChem CID: 59759162
• Molecular Formula: C26H28FNO5S2
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.14
• IUPAC Name: 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid
• SMILES: CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ccc(-c3ccc(F)cc3)cc2C(=O)O)cs1
• InChI: InChI=1S/C26H28FNO5S2/c1-25(2,3)33-23(31)26(4,5)35-24-28-19(15-34-24)12-13-32-21-11-8-17(14-20(21)22(29)30)16-6-9-18(27)10-7-16/h6-11,14-15H,12-13H2,1-5H3,(H,29,30)
• InChIKey: LJTVPUUHENOBIX-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid?

The IUPAC name of 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid (CID 59759162) is 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid.

What is the SMILES notation for 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid?

The canonical SMILES for 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid is CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ccc(-c3ccc(F)cc3)cc2C(=O)O)cs1.

What is the InChIKey of 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid?

The InChIKey is LJTVPUUHENOBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO5S2/c1-25(2,3)33-23(31)26(4,5)35-24-28-19(15-34-24)12-13-32-21-11-8-17(14-20(21)22(29)30)16-6-9-18(27)10-7-16/h6-11,14-15H,12-13H2,1-5H3,(H,29,30).

What are the key properties of 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid?

5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid has a molecular weight of 517.64 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid is sourced from PubChem (CID 59759162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).