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

C28H24F3NO3S2 — CID 59193101

IUPAC2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(S[C@@H](Cc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C28H24F3NO3S2/c1-17-14-22(12-13-23(17)35-16-25(33)34)36-24(15-19-6-4-3-5-7-19)26-18(2)32-27(37-26)20-8-10-21(11-9-20)28(29,30)31/h3-14,24H,15-16H2,1-2H3,(H,33,34)/t24-/m0/s1
InChIKeyUHZSDVNOWGZQIJ-DEOSSOPVSA-N
MW543.63 g/mol
LogP7.99
Rot. Bonds9

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

2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid (PubChem CID 59193101) has the molecular formula C28H24F3NO3S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid
PubChem CID59193101
Molecular FormulaC28H24F3NO3S2
Molecular Weight543.63 g/mol
Exact Mass543.11
IUPAC Name2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(S[C@@H](Cc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C28H24F3NO3S2/c1-17-14-22(12-13-23(17)35-16-25(33)34)36-24(15-19-6-4-3-5-7-19)26-18(2)32-27(37-26)20-8-10-21(11-9-20)28(29,30)31/h3-14,24H,15-16H2,1-2H3,(H,33,34)/t24-/m0/s1
InChIKeyUHZSDVNOWGZQIJ-DEOSSOPVSA-N
XLogP7.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 57.99
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-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid (CID 59193101) is 2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid is Cc1cc(S[C@@H](Cc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid?
The InChIKey is UHZSDVNOWGZQIJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24F3NO3S2/c1-17-14-22(12-13-23(17)35-16-25(33)34)36-24(15-19-6-4-3-5-7-19)26-18(2)32-27(37-26)20-8-10-21(11-9-20)28(29,30)31/h3-14,24H,15-16H2,1-2H3,(H,33,34)/t24-/m0/s1.
What are the key properties of 2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid has a molecular weight of 543.63 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 59193101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).