2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

C27H23ClF3NO5S — CID 71194046

IUPAC2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCOc1ccc(-c2cc(OCC(=O)O)c(C)cc2OCC2=NC(c3ccc(C(F)(F)F)cc3)CS2)cc1Cl
InChIInChI=1S/C27H23ClF3NO5S/c1-15-9-24(19(11-23(15)37-13-26(33)34)17-5-8-22(35-2)20(28)10-17)36-12-25-32-21(14-38-25)16-3-6-18(7-4-16)27(29,30)31/h3-11,21H,12-14H2,1-2H3,(H,33,34)
InChIKeyBFDRZXIRZKDQOH-UHFFFAOYSA-N
MW566.00 g/mol
LogP7.07
Rot. Bonds9

About 2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 71194046) has the molecular formula C27H23ClF3NO5S and a molecular weight of 566.00 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID71194046
Molecular FormulaC27H23ClF3NO5S
Molecular Weight566.00 g/mol
Exact Mass565.09
IUPAC Name2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCOc1ccc(-c2cc(OCC(=O)O)c(C)cc2OCC2=NC(c3ccc(C(F)(F)F)cc3)CS2)cc1Cl
InChIInChI=1S/C27H23ClF3NO5S/c1-15-9-24(19(11-23(15)37-13-26(33)34)17-5-8-22(35-2)20(28)10-17)36-12-25-32-21(14-38-25)16-3-6-18(7-4-16)27(29,30)31/h3-11,21H,12-14H2,1-2H3,(H,33,34)
InChIKeyBFDRZXIRZKDQOH-UHFFFAOYSA-N
XLogP7.07
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.00
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 16734354
2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10310542
2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44627637
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956071
2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid
CID 10113892
2-[2-methyl-4-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 10174441
2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10195738
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetic acid
CID 71044220
2-[4-[[4-(3-chloro-4-methoxyphenyl)-5-(4-phenylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58955975
3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid
CID 143502040
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (CID 71194046) is 2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is COc1ccc(-c2cc(OCC(=O)O)c(C)cc2OCC2=NC(c3ccc(C(F)(F)F)cc3)CS2)cc1Cl.
What is the InChIKey of 2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is BFDRZXIRZKDQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3NO5S/c1-15-9-24(19(11-23(15)37-13-26(33)34)17-5-8-22(35-2)20(28)10-17)36-12-25-32-21(14-38-25)16-3-6-18(7-4-16)27(29,30)31/h3-11,21H,12-14H2,1-2H3,(H,33,34).
What are the key properties of 2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 566.00 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-methoxyphenyl)-2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 71194046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).