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

C26H31NO3S — CID 85472222

IUPAC3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(C(C)C)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C26H31NO3S/c1-6-19-7-9-21(10-8-19)25-22(26(16(2)3)31-27-25)15-30-23-13-11-20(12-14-24(28)29)17(4)18(23)5/h7-11,13,16H,6,12,14-15H2,1-5H3,(H,28,29)
InChIKeyITBAQLFPMSPKDD-UHFFFAOYSA-N
MW437.61 g/mol
LogP6.71
Rot. Bonds9

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

3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 85472222) has the molecular formula C26H31NO3S and a molecular weight of 437.61 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID85472222
Molecular FormulaC26H31NO3S
Molecular Weight437.61 g/mol
Exact Mass437.20
IUPAC Name3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(C(C)C)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C26H31NO3S/c1-6-19-7-9-21(10-8-19)25-22(26(16(2)3)31-27-25)15-30-23-13-11-20(12-14-24(28)29)17(4)18(23)5/h7-11,13,16H,6,12,14-15H2,1-5H3,(H,28,29)
InChIKeyITBAQLFPMSPKDD-UHFFFAOYSA-N
XLogP6.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 85472222) is 3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1ccc(-c2nsc(C(C)C)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is ITBAQLFPMSPKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3S/c1-6-19-7-9-21(10-8-19)25-22(26(16(2)3)31-27-25)15-30-23-13-11-20(12-14-24(28)29)17(4)18(23)5/h7-11,13,16H,6,12,14-15H2,1-5H3,(H,28,29).
What are the key properties of 3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 437.61 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-ethylphenyl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 85472222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).