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

C23H24ClNO3S — CID 90418513

IUPAC3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2snc(Cl)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C23H24ClNO3S/c1-4-16-5-7-18(8-6-16)22-19(23(24)25-29-22)13-28-20-11-9-17(10-12-21(26)27)14(2)15(20)3/h5-9,11H,4,10,12-13H2,1-3H3,(H,26,27)
InChIKeyIGTMIZAPBGPMON-UHFFFAOYSA-N
MW429.97 g/mol
LogP6.24
Rot. Bonds8

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

3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90418513) has the molecular formula C23H24ClNO3S and a molecular weight of 429.97 g/mol. Its IUPAC name is 3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90418513
Molecular FormulaC23H24ClNO3S
Molecular Weight429.97 g/mol
Exact Mass429.12
IUPAC Name3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2snc(Cl)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C23H24ClNO3S/c1-4-16-5-7-18(8-6-16)22-19(23(24)25-29-22)13-28-20-11-9-17(10-12-21(26)27)14(2)15(20)3/h5-9,11H,4,10,12-13H2,1-3H3,(H,26,27)
InChIKeyIGTMIZAPBGPMON-UHFFFAOYSA-N
XLogP6.24
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-(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
3-[4-[[5-(4-Ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418662
3-[4-[[3-(4-Ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418753
3-[4-[[3-(4-Chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid
CID 90418849
3-[4-[[3-Chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 90418881
3-[4-[[5-Ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418886
3-[4-[[3-(4-Chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 90442039

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90418513) is 3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1ccc(-c2snc(Cl)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is IGTMIZAPBGPMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3S/c1-4-16-5-7-18(8-6-16)22-19(23(24)25-29-22)13-28-20-11-9-17(10-12-21(26)27)14(2)15(20)3/h5-9,11H,4,10,12-13H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 429.97 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90418513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).