3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid

C21H21NO3S — CID 90644289

IUPAC3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ncc(CCC(=O)O)s2)c1
InChIInChI=1S/C21H21NO3S/c1-14-5-3-6-15(2)20(14)17-8-4-7-16(11-17)13-25-21-22-12-18(26-21)9-10-19(23)24/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,24)
InChIKeyUAJDBHHVDCSZCC-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.02
Rot. Bonds7

About 3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid

3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 90644289) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid
PubChem CID90644289
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ncc(CCC(=O)O)s2)c1
InChIInChI=1S/C21H21NO3S/c1-14-5-3-6-15(2)20(14)17-8-4-7-16(11-17)13-25-21-22-12-18(26-21)9-10-19(23)24/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,24)
InChIKeyUAJDBHHVDCSZCC-UHFFFAOYSA-N
XLogP5.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid (CID 90644289) is 3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid is Cc1cccc(C)c1-c1cccc(COc2ncc(CCC(=O)O)s2)c1.
What is the InChIKey of 3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is UAJDBHHVDCSZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-14-5-3-6-15(2)20(14)17-8-4-7-16(11-17)13-25-21-22-12-18(26-21)9-10-19(23)24/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 367.47 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 90644289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).