2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid

C28H23F4NO3S2 — CID 10303141

IUPAC2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccc(F)cc2)ccc1OC(C)C(=O)O
InChIInChI=1S/C28H23F4NO3S2/c1-16-13-22(11-12-24(16)36-17(2)27(34)35)37-15-25-23(14-18-3-9-21(29)10-4-18)33-26(38-25)19-5-7-20(8-6-19)28(30,31)32/h3-13,17H,14-15H2,1-2H3,(H,34,35)
InChIKeyDGUZMZIEYHDMLQ-UHFFFAOYSA-N
MW561.62 g/mol
LogP8.01
Rot. Bonds9

About 2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid

2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid (PubChem CID 10303141) has the molecular formula C28H23F4NO3S2 and a molecular weight of 561.62 g/mol. Its IUPAC name is 2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
PubChem CID10303141
Molecular FormulaC28H23F4NO3S2
Molecular Weight561.62 g/mol
Exact Mass561.11
IUPAC Name2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccc(F)cc2)ccc1OC(C)C(=O)O
InChIInChI=1S/C28H23F4NO3S2/c1-16-13-22(11-12-24(16)36-17(2)27(34)35)37-15-25-23(14-18-3-9-21(29)10-4-18)33-26(38-25)19-5-7-20(8-6-19)28(30,31)32/h3-13,17H,14-15H2,1-2H3,(H,34,35)
InChIKeyDGUZMZIEYHDMLQ-UHFFFAOYSA-N
XLogP8.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 21109187
2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 21109217
2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 21109199
2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 21109278
ethyl 2-[2-methyl-4-[[4-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
CID 21109496
2-[2-methyl-4-[[4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 21109207
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 91265536
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
CID 21109497
2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 169187914
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid
CID 175188913

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid (CID 10303141) is 2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid is Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccc(F)cc2)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid?
The InChIKey is DGUZMZIEYHDMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4NO3S2/c1-16-13-22(11-12-24(16)36-17(2)27(34)35)37-15-25-23(14-18-3-9-21(29)10-4-18)33-26(38-25)19-5-7-20(8-6-19)28(30,31)32/h3-13,17H,14-15H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid?
2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid has a molecular weight of 561.62 g/mol, XLogP of 8.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid is sourced from PubChem (CID 10303141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).