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

C20H16F3NO3S — CID 22727983

IUPAC2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H16F3NO3S/c1-12-17(11-27-16-8-2-13(3-9-16)10-18(25)26)28-19(24-12)14-4-6-15(7-5-14)20(21,22)23/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeyIYDNASQEPFLDOU-UHFFFAOYSA-N
MW407.41 g/mol
LogP5.34
Rot. Bonds6

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

2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid (PubChem CID 22727983) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid
PubChem CID22727983
Molecular FormulaC20H16F3NO3S
Molecular Weight407.41 g/mol
Exact Mass407.08
IUPAC Name2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H16F3NO3S/c1-12-17(11-27-16-8-2-13(3-9-16)10-18(25)26)28-19(24-12)14-4-6-15(7-5-14)20(21,22)23/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeyIYDNASQEPFLDOU-UHFFFAOYSA-N
XLogP5.34
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid (CID 22727983) is 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is IYDNASQEPFLDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c1-12-17(11-27-16-8-2-13(3-9-16)10-18(25)26)28-19(24-12)14-4-6-15(7-5-14)20(21,22)23/h2-9H,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid?
2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 407.41 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 22727983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).