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

C22H20F3NO4S — CID 22728020

IUPAC3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)ccc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C22H20F3NO4S/c1-13-19(31-21(26-13)15-5-7-16(8-6-15)22(23,24)25)12-30-17-9-3-14(4-10-20(27)28)11-18(17)29-2/h3,5-9,11H,4,10,12H2,1-2H3,(H,27,28)
InChIKeyXUIBZYBYYPUAEK-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.74
Rot. Bonds8

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

3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 22728020) has the molecular formula C22H20F3NO4S and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
PubChem CID22728020
Molecular FormulaC22H20F3NO4S
Molecular Weight451.47 g/mol
Exact Mass451.11
IUPAC Name3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)ccc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C22H20F3NO4S/c1-13-19(31-21(26-13)15-5-7-16(8-6-15)22(23,24)25)12-30-17-9-3-14(4-10-20(27)28)11-18(17)29-2/h3,5-9,11H,4,10,12H2,1-2H3,(H,27,28)
InChIKeyXUIBZYBYYPUAEK-UHFFFAOYSA-N
XLogP5.74
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (CID 22728020) is 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is COc1cc(CCC(=O)O)ccc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.
What is the InChIKey of 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is XUIBZYBYYPUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4S/c1-13-19(31-21(26-13)15-5-7-16(8-6-15)22(23,24)25)12-30-17-9-3-14(4-10-20(27)28)11-18(17)29-2/h3,5-9,11H,4,10,12H2,1-2H3,(H,27,28).
What are the key properties of 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 451.47 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 22728020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).