2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid

C28H21F6NO3S2 — CID 11714120

About 2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 11714120) has the molecular formula C28H21F6NO3S2 and a molecular weight of 597.60 g/mol. Its IUPAC name is 2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
• PubChem CID: 11714120
• Molecular Formula: C28H21F6NO3S2
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.09
• IUPAC Name: 2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(SC(Cc2c(F)cccc2F)c2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
• InChI: InChI=1S/C28H21F6NO3S2/c1-14-10-17(7-9-23(14)38-13-25(36)37)39-24(12-18-20(29)4-3-5-21(18)30)26-15(2)35-27(40-26)16-6-8-19(22(31)11-16)28(32,33)34/h3-11,24H,12-13H2,1-2H3,(H,36,37)
• InChIKey: SRIJGMJMYJLKJO-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid (CID 11714120) is 2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SC(Cc2c(F)cccc2F)c2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid?

The InChIKey is SRIJGMJMYJLKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6NO3S2/c1-14-10-17(7-9-23(14)38-13-25(36)37)39-24(12-18-20(29)4-3-5-21(18)30)26-15(2)35-27(40-26)16-6-8-19(22(31)11-16)28(32,33)34/h3-11,24H,12-13H2,1-2H3,(H,36,37).

What are the key properties of 2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid?

2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 597.60 g/mol, XLogP of 8.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11714120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).