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

C22H20F3NO3S — CID 10274627

IUPAC2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid
SMILESCc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C22H20F3NO3S/c1-13-11-15(3-9-18(13)29-12-20(27)28)4-10-19-14(2)26-21(30-19)16-5-7-17(8-6-16)22(23,24)25/h3,5-9,11H,4,10,12H2,1-2H3,(H,27,28)
InChIKeyGAMPIJLBSSQQJO-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.69
Rot. Bonds7

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

2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid (PubChem CID 10274627) has the molecular formula C22H20F3NO3S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid
PubChem CID10274627
Molecular FormulaC22H20F3NO3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Name2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid
SMILESCc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C22H20F3NO3S/c1-13-11-15(3-9-18(13)29-12-20(27)28)4-10-19-14(2)26-21(30-19)16-5-7-17(8-6-16)22(23,24)25/h3,5-9,11H,4,10,12H2,1-2H3,(H,27,28)
InChIKeyGAMPIJLBSSQQJO-UHFFFAOYSA-N
XLogP5.69
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid (CID 10274627) is 2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid is Cc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid?
The InChIKey is GAMPIJLBSSQQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3S/c1-13-11-15(3-9-18(13)29-12-20(27)28)4-10-19-14(2)26-21(30-19)16-5-7-17(8-6-16)22(23,24)25/h3,5-9,11H,4,10,12H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid?
2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid has a molecular weight of 435.47 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10274627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).