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

C22H20F3NO3S — CID 10310241

IUPAC2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc(CC(=O)O)c1
InChIInChI=1S/C22H20F3NO3S/c1-2-19-18(10-11-29-17-5-3-4-14(12-17)13-20(27)28)26-21(30-19)15-6-8-16(9-7-15)22(23,24)25/h3-9,12H,2,10-11,13H2,1H3,(H,27,28)
InChIKeyRQOWCQLALVXPLK-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.64
Rot. Bonds8

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

2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid (PubChem CID 10310241) has the molecular formula C22H20F3NO3S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
PubChem CID10310241
Molecular FormulaC22H20F3NO3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Name2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc(CC(=O)O)c1
InChIInChI=1S/C22H20F3NO3S/c1-2-19-18(10-11-29-17-5-3-4-14(12-17)13-20(27)28)26-21(30-19)15-6-8-16(9-7-15)22(23,24)25/h3-9,12H,2,10-11,13H2,1H3,(H,27,28)
InChIKeyRQOWCQLALVXPLK-UHFFFAOYSA-N
XLogP5.64
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid (CID 10310241) is 2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid is CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
The InChIKey is RQOWCQLALVXPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3S/c1-2-19-18(10-11-29-17-5-3-4-14(12-17)13-20(27)28)26-21(30-19)15-6-8-16(9-7-15)22(23,24)25/h3-9,12H,2,10-11,13H2,1H3,(H,27,28).
What are the key properties of 2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid has a molecular weight of 435.47 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 10310241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).