3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C25H29NO3S — CID 90418886

IUPAC3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(CC)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C25H29NO3S/c1-5-18-7-9-20(10-8-18)25-21(23(6-2)30-26-25)15-29-22-13-11-19(12-14-24(27)28)16(3)17(22)4/h7-11,13H,5-6,12,14-15H2,1-4H3,(H,27,28)
InChIKeyZGQGKHWHGMQQJZ-UHFFFAOYSA-N
MW423.58 g/mol
LogP6.15
Rot. Bonds9

About 3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90418886) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90418886
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(CC)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C25H29NO3S/c1-5-18-7-9-20(10-8-18)25-21(23(6-2)30-26-25)15-29-22-13-11-19(12-14-24(27)28)16(3)17(22)4/h7-11,13H,5-6,12,14-15H2,1-4H3,(H,27,28)
InChIKeyZGQGKHWHGMQQJZ-UHFFFAOYSA-N
XLogP6.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid with MolForge

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Related Compounds

3-(3,5-Difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl)-2-methylpropanoic acid
CID 78426052
3-(4-[[3-(4-Ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl)propanoic acid
CID 85472359
3-[4-[[3-(4-Chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid
CID 85472618
3-(4-[[3-(4-Ethylphenyl)-5-(pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl)propanoic acid
CID 90417528
3-(4-[[3-(4-Ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl)propanoic acid
CID 90418067
3-[3,5-Difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 90418139
3-[3,5-Difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 90418333
3-(3,5-Difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl)propanoic acid
CID 90418476
3-[4-[[3-Chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418513
3-(4-((3-(4-Chlorophenyl)isothiazol-4-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 90418650
3-[4-[[3-(4-Chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3-ethylphenyl]propanoic acid
CID 90418651
3-[4-[[3-(4-Chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418653

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90418886) is 3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1ccc(-c2nsc(CC)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is ZGQGKHWHGMQQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-5-18-7-9-20(10-8-18)25-21(23(6-2)30-26-25)15-29-22-13-11-19(12-14-24(27)28)16(3)17(22)4/h7-11,13H,5-6,12,14-15H2,1-4H3,(H,27,28).
What are the key properties of 3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 423.58 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90418886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).