2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C20H15F4NO3S2 — CID 127034508

IUPAC2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2cnc(-c3ccc(C(F)(F)F)c(F)c3)s2)ccc1OCC(=O)O
InChIInChI=1S/C20H15F4NO3S2/c1-11-6-13(3-5-17(11)28-9-18(26)27)29-10-14-8-25-19(30-14)12-2-4-15(16(21)7-12)20(22,23)24/h2-8H,9-10H2,1H3,(H,26,27)
InChIKeyFYWOLZQWHVHKNK-UHFFFAOYSA-N
MW457.47 g/mol
LogP6.03
Rot. Bonds7

About 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 127034508) has the molecular formula C20H15F4NO3S2 and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID127034508
Molecular FormulaC20H15F4NO3S2
Molecular Weight457.47 g/mol
Exact Mass457.04
IUPAC Name2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2cnc(-c3ccc(C(F)(F)F)c(F)c3)s2)ccc1OCC(=O)O
InChIInChI=1S/C20H15F4NO3S2/c1-11-6-13(3-5-17(11)28-9-18(26)27)29-10-14-8-25-19(30-14)12-2-4-15(16(21)7-12)20(22,23)24/h2-8H,9-10H2,1H3,(H,26,27)
InChIKeyFYWOLZQWHVHKNK-UHFFFAOYSA-N
XLogP6.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 127034508) is 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2cnc(-c3ccc(C(F)(F)F)c(F)c3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is FYWOLZQWHVHKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO3S2/c1-11-6-13(3-5-17(11)28-9-18(26)27)29-10-14-8-25-19(30-14)12-2-4-15(16(21)7-12)20(22,23)24/h2-8H,9-10H2,1H3,(H,26,27).
What are the key properties of 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 457.47 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 127034508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).