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

C20H18F3NO3S — CID 143460162

IUPAC2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCc2nc(C3=CC=C(C(F)(F)F)CC3)cs2)c1
InChIInChI=1S/C20H18F3NO3S/c21-20(22,23)15-6-4-14(5-7-15)17-12-28-18(24-17)8-9-27-16-3-1-2-13(10-16)11-19(25)26/h1-4,6,10,12H,5,7-9,11H2,(H,25,26)
InChIKeyUJWLDHOUNIPIKS-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.06
Rot. Bonds7

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

2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid (PubChem CID 143460162) has the molecular formula C20H18F3NO3S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid
PubChem CID143460162
Molecular FormulaC20H18F3NO3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCc2nc(C3=CC=C(C(F)(F)F)CC3)cs2)c1
InChIInChI=1S/C20H18F3NO3S/c21-20(22,23)15-6-4-14(5-7-15)17-12-28-18(24-17)8-9-27-16-3-1-2-13(10-16)11-19(25)26/h1-4,6,10,12H,5,7-9,11H2,(H,25,26)
InChIKeyUJWLDHOUNIPIKS-UHFFFAOYSA-N
XLogP5.06
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid (CID 143460162) is 2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid is O=C(O)Cc1cccc(OCCc2nc(C3=CC=C(C(F)(F)F)CC3)cs2)c1.
What is the InChIKey of 2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid?
The InChIKey is UJWLDHOUNIPIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3S/c21-20(22,23)15-6-4-14(5-7-15)17-12-28-18(24-17)8-9-27-16-3-1-2-13(10-16)11-19(25)26/h1-4,6,10,12H,5,7-9,11H2,(H,25,26).
What are the key properties of 2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid?
2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid has a molecular weight of 409.43 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 143460162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).