2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C21H20FNO3S2 — CID 118688826

IUPAC2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1ccc(-c2nc(C)c(CSc3ccc(OCC(=O)O)c(C)c3)s2)cc1F
InChIInChI=1S/C21H20FNO3S2/c1-12-4-5-15(9-17(12)22)21-23-14(3)19(28-21)11-27-16-6-7-18(13(2)8-16)26-10-20(24)25/h4-9H,10-11H2,1-3H3,(H,24,25)
InChIKeyYMAOSNMGSMNCMR-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.63
Rot. Bonds7

About 2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 118688826) has the molecular formula C21H20FNO3S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID118688826
Molecular FormulaC21H20FNO3S2
Molecular Weight417.53 g/mol
Exact Mass417.09
IUPAC Name2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1ccc(-c2nc(C)c(CSc3ccc(OCC(=O)O)c(C)c3)s2)cc1F
InChIInChI=1S/C21H20FNO3S2/c1-12-4-5-15(9-17(12)22)21-23-14(3)19(28-21)11-27-16-6-7-18(13(2)8-16)26-10-20(24)25/h4-9H,10-11H2,1-3H3,(H,24,25)
InChIKeyYMAOSNMGSMNCMR-UHFFFAOYSA-N
XLogP5.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 169187879
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol
CID 89175281
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol
CID 143821744
2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde
CID 142035262
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-(2,6-difluorophenyl)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
CID 11714120
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
2-[2-fluoro-4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 155547595

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 118688826) is 2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1ccc(-c2nc(C)c(CSc3ccc(OCC(=O)O)c(C)c3)s2)cc1F.
What is the InChIKey of 2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is YMAOSNMGSMNCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3S2/c1-12-4-5-15(9-17(12)22)21-23-14(3)19(28-21)11-27-16-6-7-18(13(2)8-16)26-10-20(24)25/h4-9H,10-11H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 417.53 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 118688826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).