2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid

C25H26F3NO4S — CID 10228377

IUPAC2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid
SMILESCCC(Oc1ccc(OC(C)(C)C(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C25H26F3NO4S/c1-6-19(32-18-11-12-20(14(2)13-18)33-24(4,5)23(30)31)21-15(3)29-22(34-21)16-7-9-17(10-8-16)25(26,27)28/h7-13,19H,6H2,1-5H3,(H,30,31)
InChIKeyGPDKHYMYBCWQSD-UHFFFAOYSA-N
MW493.55 g/mol
LogP7.22
Rot. Bonds8

About 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid (PubChem CID 10228377) has the molecular formula C25H26F3NO4S and a molecular weight of 493.55 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid
PubChem CID10228377
Molecular FormulaC25H26F3NO4S
Molecular Weight493.55 g/mol
Exact Mass493.15
IUPAC Name2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid
SMILESCCC(Oc1ccc(OC(C)(C)C(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C25H26F3NO4S/c1-6-19(32-18-11-12-20(14(2)13-18)33-24(4,5)23(30)31)21-15(3)29-22(34-21)16-7-9-17(10-8-16)25(26,27)28/h7-13,19H,6H2,1-5H3,(H,30,31)
InChIKeyGPDKHYMYBCWQSD-UHFFFAOYSA-N
XLogP7.22
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid (CID 10228377) is 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid is CCC(Oc1ccc(OC(C)(C)C(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid?
The InChIKey is GPDKHYMYBCWQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO4S/c1-6-19(32-18-11-12-20(14(2)13-18)33-24(4,5)23(30)31)21-15(3)29-22(34-21)16-7-9-17(10-8-16)25(26,27)28/h7-13,19H,6H2,1-5H3,(H,30,31).
What are the key properties of 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid has a molecular weight of 493.55 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid is sourced from PubChem (CID 10228377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).