2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid

C28H22ClF4NO4S2 — CID 58765756

About 2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 58765756) has the molecular formula C28H22ClF4NO4S2 and a molecular weight of 612.07 g/mol. Its IUPAC name is 2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
• PubChem CID: 58765756
• Molecular Formula: C28H22ClF4NO4S2
• Molecular Weight: 612.07 g/mol
• Exact Mass: 611.06
• IUPAC Name: 2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(SC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2COc2c(F)cccc2Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C28H22ClF4NO4S2/c1-15-12-19(10-11-23(15)37-14-24(35)36)39-16(2)26-22(13-38-25-20(29)4-3-5-21(25)30)34-27(40-26)17-6-8-18(9-7-17)28(31,32)33/h3-12,16H,13-14H2,1-2H3,(H,35,36)
• InChIKey: WYWYSSDSZATLTG-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.07
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid (CID 58765756) is 2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2COc2c(F)cccc2Cl)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid?

The InChIKey is WYWYSSDSZATLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF4NO4S2/c1-15-12-19(10-11-23(15)37-14-24(35)36)39-16(2)26-22(13-38-25-20(29)4-3-5-21(25)30)34-27(40-26)17-6-8-18(9-7-17)28(31,32)33/h3-12,16H,13-14H2,1-2H3,(H,35,36).

What are the key properties of 2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid?

2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 612.07 g/mol, XLogP of 8.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58765756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).