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

C26H20F3NO3S2 — CID 21109424

IUPAC2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccccc2)cc1
InChIInChI=1S/C26H20F3NO3S2/c27-26(28,29)19-8-6-18(7-9-19)25-30-22(14-17-4-2-1-3-5-17)23(35-25)16-34-21-12-10-20(11-13-21)33-15-24(31)32/h1-13H,14-16H2,(H,31,32)
InChIKeyLLTSCZSIMXIDCC-UHFFFAOYSA-N
MW515.58 g/mol
LogP7.18
Rot. Bonds9

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

2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 21109424) has the molecular formula C26H20F3NO3S2 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID21109424
Molecular FormulaC26H20F3NO3S2
Molecular Weight515.58 g/mol
Exact Mass515.08
IUPAC Name2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccccc2)cc1
InChIInChI=1S/C26H20F3NO3S2/c27-26(28,29)19-8-6-18(7-9-19)25-30-22(14-17-4-2-1-3-5-17)23(35-25)16-34-21-12-10-20(11-13-21)33-15-24(31)32/h1-13H,14-16H2,(H,31,32)
InChIKeyLLTSCZSIMXIDCC-UHFFFAOYSA-N
XLogP7.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (CID 21109424) is 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is O=C(O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccccc2)cc1.
What is the InChIKey of 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is LLTSCZSIMXIDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO3S2/c27-26(28,29)19-8-6-18(7-9-19)25-30-22(14-17-4-2-1-3-5-17)23(35-25)16-34-21-12-10-20(11-13-21)33-15-24(31)32/h1-13H,14-16H2,(H,31,32).
What are the key properties of 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 515.58 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 21109424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).