2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid

C23H22F3NO3S2 — CID 10288859

IUPAC2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C23H22F3NO3S2/c1-3-20-18(27-22(32-20)15-4-6-16(7-5-15)23(24,25)26)10-11-31-17-8-9-19(14(2)12-17)30-13-21(28)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,28,29)
InChIKeyAKLVAMKGAHZQEI-UHFFFAOYSA-N
MW481.56 g/mol
LogP6.50
Rot. Bonds9

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

2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 10288859) has the molecular formula C23H22F3NO3S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID10288859
Molecular FormulaC23H22F3NO3S2
Molecular Weight481.56 g/mol
Exact Mass481.10
IUPAC Name2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C23H22F3NO3S2/c1-3-20-18(27-22(32-20)15-4-6-16(7-5-15)23(24,25)26)10-11-31-17-8-9-19(14(2)12-17)30-13-21(28)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,28,29)
InChIKeyAKLVAMKGAHZQEI-UHFFFAOYSA-N
XLogP6.50
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid (CID 10288859) is 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid is CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is AKLVAMKGAHZQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S2/c1-3-20-18(27-22(32-20)15-4-6-16(7-5-15)23(24,25)26)10-11-31-17-8-9-19(14(2)12-17)30-13-21(28)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 481.56 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10288859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).