3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid

C27H23NO5S — CID 174527579

About 3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid

3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid (PubChem CID 174527579) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid
• PubChem CID: 174527579
• Molecular Formula: C27H23NO5S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.13
• IUPAC Name: 3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid
• SMILES: CC(=O)c1ccc(OCc2ccc(CCc3cccc(C(=O)O)c3)cc2)c(-c2nccs2)c1O
• InChI: InChI=1S/C27H23NO5S/c1-17(29)22-11-12-23(24(25(22)30)26-28-13-14-34-26)33-16-20-9-6-18(7-10-20)5-8-19-3-2-4-21(15-19)27(31)32/h2-4,6-7,9-15,30H,5,8,16H2,1H3,(H,31,32)
• InChIKey: RXUMVGSGKFLOQI-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid?

The IUPAC name of 3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid (CID 174527579) is 3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid.

What is the SMILES notation for 3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid?

The canonical SMILES for 3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid is CC(=O)c1ccc(OCc2ccc(CCc3cccc(C(=O)O)c3)cc2)c(-c2nccs2)c1O.

What is the InChIKey of 3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid?

The InChIKey is RXUMVGSGKFLOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5S/c1-17(29)22-11-12-23(24(25(22)30)26-28-13-14-34-26)33-16-20-9-6-18(7-10-20)5-8-19-3-2-4-21(15-19)27(31)32/h2-4,6-7,9-15,30H,5,8,16H2,1H3,(H,31,32).

What are the key properties of 3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid?

3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid has a molecular weight of 473.55 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 174527579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).