2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid

C22H20F3NO5S — CID 90825522

IUPAC2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid
SMILESCc1cc(OCCCc2nc(-c3ccccc3OC(F)(F)F)cs2)ccc1OCC(=O)O
InChIInChI=1S/C22H20F3NO5S/c1-14-11-15(8-9-18(14)30-12-21(27)28)29-10-4-7-20-26-17(13-32-20)16-5-2-3-6-19(16)31-22(23,24)25/h2-3,5-6,8-9,11,13H,4,7,10,12H2,1H3,(H,27,28)
InChIKeyYPOBOPOXPJZSFH-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.49
Rot. Bonds10

About 2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid

2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid (PubChem CID 90825522) has the molecular formula C22H20F3NO5S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid
PubChem CID90825522
Molecular FormulaC22H20F3NO5S
Molecular Weight467.47 g/mol
Exact Mass467.10
IUPAC Name2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid
SMILESCc1cc(OCCCc2nc(-c3ccccc3OC(F)(F)F)cs2)ccc1OCC(=O)O
InChIInChI=1S/C22H20F3NO5S/c1-14-11-15(8-9-18(14)30-12-21(27)28)29-10-4-7-20-26-17(13-32-20)16-5-2-3-6-19(16)31-22(23,24)25/h2-3,5-6,8-9,11,13H,4,7,10,12H2,1H3,(H,27,28)
InChIKeyYPOBOPOXPJZSFH-UHFFFAOYSA-N
XLogP5.49
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid (CID 90825522) is 2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid is Cc1cc(OCCCc2nc(-c3ccccc3OC(F)(F)F)cs2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid?
The InChIKey is YPOBOPOXPJZSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5S/c1-14-11-15(8-9-18(14)30-12-21(27)28)29-10-4-7-20-26-17(13-32-20)16-5-2-3-6-19(16)31-22(23,24)25/h2-3,5-6,8-9,11,13H,4,7,10,12H2,1H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid?
2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid has a molecular weight of 467.47 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid is sourced from PubChem (CID 90825522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).