2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid

C28H24F3NO3S2 — CID 21109187

IUPAC2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccccc2)ccc1OC(C)C(=O)O
InChIInChI=1S/C28H24F3NO3S2/c1-17-14-22(12-13-24(17)35-18(2)27(33)34)36-16-25-23(15-19-6-4-3-5-7-19)32-26(37-25)20-8-10-21(11-9-20)28(29,30)31/h3-14,18H,15-16H2,1-2H3,(H,33,34)
InChIKeyDOILTLCYLUZUHD-UHFFFAOYSA-N
MW543.63 g/mol
LogP7.87
Rot. Bonds9

About 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid

2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid (PubChem CID 21109187) has the molecular formula C28H24F3NO3S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
PubChem CID21109187
Molecular FormulaC28H24F3NO3S2
Molecular Weight543.63 g/mol
Exact Mass543.11
IUPAC Name2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccccc2)ccc1OC(C)C(=O)O
InChIInChI=1S/C28H24F3NO3S2/c1-17-14-22(12-13-24(17)35-18(2)27(33)34)36-16-25-23(15-19-6-4-3-5-7-19)32-26(37-25)20-8-10-21(11-9-20)28(29,30)31/h3-14,18H,15-16H2,1-2H3,(H,33,34)
InChIKeyDOILTLCYLUZUHD-UHFFFAOYSA-N
XLogP7.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid (CID 21109187) is 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid is Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccccc2)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid?
The InChIKey is DOILTLCYLUZUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO3S2/c1-17-14-22(12-13-24(17)35-18(2)27(33)34)36-16-25-23(15-19-6-4-3-5-7-19)32-26(37-25)20-8-10-21(11-9-20)28(29,30)31/h3-14,18H,15-16H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid?
2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid has a molecular weight of 543.63 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid is sourced from PubChem (CID 21109187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).