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

C23H25NO3S — CID 90418662

IUPAC3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2sncc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C23H25NO3S/c1-4-17-5-7-19(8-6-17)23-20(13-24-28-23)14-27-21-11-9-18(10-12-22(25)26)15(2)16(21)3/h5-9,11,13H,4,10,12,14H2,1-3H3,(H,25,26)
InChIKeyQRUYZHNFSLHUNL-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.59
Rot. Bonds8

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

3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90418662) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90418662
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2sncc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C23H25NO3S/c1-4-17-5-7-19(8-6-17)23-20(13-24-28-23)14-27-21-11-9-18(10-12-22(25)26)15(2)16(21)3/h5-9,11,13H,4,10,12,14H2,1-3H3,(H,25,26)
InChIKeyQRUYZHNFSLHUNL-UHFFFAOYSA-N
XLogP5.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90418662) is 3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1ccc(-c2sncc2COc2ccc(CCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is QRUYZHNFSLHUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-4-17-5-7-19(8-6-17)23-20(13-24-28-23)14-27-21-11-9-18(10-12-22(25)26)15(2)16(21)3/h5-9,11,13H,4,10,12,14H2,1-3H3,(H,25,26).
What are the key properties of 3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 395.52 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90418662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).