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

C28H22ClF4NO3S2 — CID 56942395

IUPAC2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SC(Cc2c(F)cccc2Cl)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C28H22ClF4NO3S2/c1-15-12-19(10-11-23(15)37-14-25(35)36)38-24(13-20-21(29)4-3-5-22(20)30)26-16(2)34-27(39-26)17-6-8-18(9-7-17)28(31,32)33/h3-12,24H,13-14H2,1-2H3,(H,35,36)
InChIKeyQOVKJGDSVKTSFY-UHFFFAOYSA-N
MW596.07 g/mol
LogP8.78
Rot. Bonds9

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

2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 56942395) has the molecular formula C28H22ClF4NO3S2 and a molecular weight of 596.07 g/mol. Its IUPAC name is 2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID56942395
Molecular FormulaC28H22ClF4NO3S2
Molecular Weight596.07 g/mol
Exact Mass595.07
IUPAC Name2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SC(Cc2c(F)cccc2Cl)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C28H22ClF4NO3S2/c1-15-12-19(10-11-23(15)37-14-25(35)36)38-24(13-20-21(29)4-3-5-22(20)30)26-16(2)34-27(39-26)17-6-8-18(9-7-17)28(31,32)33/h3-12,24H,13-14H2,1-2H3,(H,35,36)
InChIKeyQOVKJGDSVKTSFY-UHFFFAOYSA-N
XLogP8.78
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.07
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid (CID 56942395) is 2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SC(Cc2c(F)cccc2Cl)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is QOVKJGDSVKTSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF4NO3S2/c1-15-12-19(10-11-23(15)37-14-25(35)36)38-24(13-20-21(29)4-3-5-22(20)30)26-16(2)34-27(39-26)17-6-8-18(9-7-17)28(31,32)33/h3-12,24H,13-14H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[2-(2-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 596.07 g/mol, XLogP of 8.78, 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-chloro-6-fluorophenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 56942395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).