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

C34H28F3NO3S2 — CID 56941393

IUPAC2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC(Cc2ccc(-c3ccccc3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C34H28F3NO3S2/c1-21-18-28(16-17-29(21)41-20-31(39)40)42-30(19-23-8-10-25(11-9-23)24-6-4-3-5-7-24)32-22(2)38-33(43-32)26-12-14-27(15-13-26)34(35,36)37/h3-18,30H,19-20H2,1-2H3,(H,39,40)
InChIKeyCRHWCJFQSNFQMK-UHFFFAOYSA-N
MW619.73 g/mol
LogP9.65
Rot. Bonds10

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

2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid (PubChem CID 56941393) has the molecular formula C34H28F3NO3S2 and a molecular weight of 619.73 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid
PubChem CID56941393
Molecular FormulaC34H28F3NO3S2
Molecular Weight619.73 g/mol
Exact Mass619.15
IUPAC Name2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC(Cc2ccc(-c3ccccc3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C34H28F3NO3S2/c1-21-18-28(16-17-29(21)41-20-31(39)40)42-30(19-23-8-10-25(11-9-23)24-6-4-3-5-7-24)32-22(2)38-33(43-32)26-12-14-27(15-13-26)34(35,36)37/h3-18,30H,19-20H2,1-2H3,(H,39,40)
InChIKeyCRHWCJFQSNFQMK-UHFFFAOYSA-N
XLogP9.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 59.65
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-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid (CID 56941393) is 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid is Cc1cc(SC(Cc2ccc(-c3ccccc3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid?
The InChIKey is CRHWCJFQSNFQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3NO3S2/c1-21-18-28(16-17-29(21)41-20-31(39)40)42-30(19-23-8-10-25(11-9-23)24-6-4-3-5-7-24)32-22(2)38-33(43-32)26-12-14-27(15-13-26)34(35,36)37/h3-18,30H,19-20H2,1-2H3,(H,39,40).
What are the key properties of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid has a molecular weight of 619.73 g/mol, XLogP of 9.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 56941393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).