2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid

C34H27F4NO3S2 — CID 56941247

IUPAC2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SC(Cc2ccc(-c3ccc(F)cc3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C34H27F4NO3S2/c1-20-17-28(15-16-29(20)42-19-31(40)41)43-30(18-22-3-5-23(6-4-22)24-9-13-27(35)14-10-24)32-21(2)39-33(44-32)25-7-11-26(12-8-25)34(36,37)38/h3-17,30H,18-19H2,1-2H3,(H,40,41)
InChIKeyTXWQCDWDRAMHFM-UHFFFAOYSA-N
MW637.72 g/mol
LogP9.79
Rot. Bonds10

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

2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 56941247) has the molecular formula C34H27F4NO3S2 and a molecular weight of 637.72 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID56941247
Molecular FormulaC34H27F4NO3S2
Molecular Weight637.72 g/mol
Exact Mass637.14
IUPAC Name2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SC(Cc2ccc(-c3ccc(F)cc3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C34H27F4NO3S2/c1-20-17-28(15-16-29(20)42-19-31(40)41)43-30(18-22-3-5-23(6-4-22)24-9-13-27(35)14-10-24)32-21(2)39-33(44-32)25-7-11-26(12-8-25)34(36,37)38/h3-17,30H,18-19H2,1-2H3,(H,40,41)
InChIKeyTXWQCDWDRAMHFM-UHFFFAOYSA-N
XLogP9.79
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid (CID 56941247) is 2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SC(Cc2ccc(-c3ccc(F)cc3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is TXWQCDWDRAMHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F4NO3S2/c1-20-17-28(15-16-29(20)42-19-31(40)41)43-30(18-22-3-5-23(6-4-22)24-9-13-27(35)14-10-24)32-21(2)39-33(44-32)25-7-11-26(12-8-25)34(36,37)38/h3-17,30H,18-19H2,1-2H3,(H,40,41).
What are the key properties of 2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 637.72 g/mol, XLogP of 9.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4-fluorophenyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 56941247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).