3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid

C22H19Br2NO3S — CID 69233642

About 3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 69233642) has the molecular formula C22H19Br2NO3S and a molecular weight of 537.27 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 69233642
• Molecular Formula: C22H19Br2NO3S
• Molecular Weight: 537.27 g/mol
• Exact Mass: 534.95
• IUPAC Name: 3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid
• SMILES: Cc1ncsc1C=Cc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
• InChI: InChI=1S/C22H19Br2NO3S/c1-14-20(29-13-25-14)7-5-15-3-2-4-17(9-15)12-28-22-18(23)10-16(11-19(22)24)6-8-21(26)27/h2-5,7,9-11,13H,6,8,12H2,1H3,(H,26,27)
• InChIKey: BJTJUGIVTWDJAA-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.27
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid (CID 69233642) is 3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid is Cc1ncsc1C=Cc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.

What is the InChIKey of 3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is BJTJUGIVTWDJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2NO3S/c1-14-20(29-13-25-14)7-5-15-3-2-4-17(9-15)12-28-22-18(23)10-16(11-19(22)24)6-8-21(26)27/h2-5,7,9-11,13H,6,8,12H2,1H3,(H,26,27).

What are the key properties of 3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid?

3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 537.27 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69233642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).