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

C24H27NO4S — CID 90418067

IUPAC3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(OC)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C24H27NO4S/c1-5-17-6-8-19(9-7-17)23-20(24(28-4)30-25-23)14-29-21-12-10-18(11-13-22(26)27)15(2)16(21)3/h6-10,12H,5,11,13-14H2,1-4H3,(H,26,27)
InChIKeyMZKUBGNIHHPWSZ-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.59
Rot. Bonds9

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

3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90418067) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90418067
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(OC)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C24H27NO4S/c1-5-17-6-8-19(9-7-17)23-20(24(28-4)30-25-23)14-29-21-12-10-18(11-13-22(26)27)15(2)16(21)3/h6-10,12H,5,11,13-14H2,1-4H3,(H,26,27)
InChIKeyMZKUBGNIHHPWSZ-UHFFFAOYSA-N
XLogP5.59
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 78426052
CID 78426052
CID 85472359
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CID 90417528
CID 90417528
CID 90418333
CID 90418333
CID 90418476
CID 90418476
CID 90418513
CID 90418513
CID 90418650
CID 90418650
CID 90418653
CID 90418653
CID 90418662
CID 90418662
CID 90418753
CID 90418753
CID 90418886
CID 90418886
CID 145955668
CID 145955668

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90418067) is 3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1ccc(-c2nsc(OC)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is MZKUBGNIHHPWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-5-17-6-8-19(9-7-17)23-20(24(28-4)30-25-23)14-29-21-12-10-18(11-13-22(26)27)15(2)16(21)3/h6-10,12H,5,11,13-14H2,1-4H3,(H,26,27).
What are the key properties of 3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 425.55 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90418067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).