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

C20H16F3NO3S2 — CID 22229275

IUPAC2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)sn2)ccc1OCC(=O)O
InChIInChI=1S/C20H16F3NO3S2/c1-12-8-16(6-7-17(12)27-10-19(25)26)28-11-15-9-18(29-24-15)13-2-4-14(5-3-13)20(21,22)23/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeyXDBYOUMFMMQXKM-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.89
Rot. Bonds7

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

2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 22229275) has the molecular formula C20H16F3NO3S2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID22229275
Molecular FormulaC20H16F3NO3S2
Molecular Weight439.48 g/mol
Exact Mass439.05
IUPAC Name2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)sn2)ccc1OCC(=O)O
InChIInChI=1S/C20H16F3NO3S2/c1-12-8-16(6-7-17(12)27-10-19(25)26)28-11-15-9-18(29-24-15)13-2-4-14(5-3-13)20(21,22)23/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeyXDBYOUMFMMQXKM-UHFFFAOYSA-N
XLogP5.89
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid (CID 22229275) is 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)sn2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is XDBYOUMFMMQXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S2/c1-12-8-16(6-7-17(12)27-10-19(25)26)28-11-15-9-18(29-24-15)13-2-4-14(5-3-13)20(21,22)23/h2-9H,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 439.48 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-thiazol-3-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 22229275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).