3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid

C23H24ClNO4S — CID 68616726

IUPAC3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCc2sc(-c3ccc(Cl)cc3)nc2C)cc1C)C(=O)O
InChIInChI=1S/C23H24ClNO4S/c1-4-28-20(23(26)27)12-17-7-10-19(11-14(17)2)29-13-21-15(3)25-22(30-21)16-5-8-18(24)9-6-16/h5-11,20H,4,12-13H2,1-3H3,(H,26,27)
InChIKeyYDNBIGBIMHPYMC-UHFFFAOYSA-N
MW445.97 g/mol
LogP5.69
Rot. Bonds9

About 3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid

3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid (PubChem CID 68616726) has the molecular formula C23H24ClNO4S and a molecular weight of 445.97 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
PubChem CID68616726
Molecular FormulaC23H24ClNO4S
Molecular Weight445.97 g/mol
Exact Mass445.11
IUPAC Name3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCc2sc(-c3ccc(Cl)cc3)nc2C)cc1C)C(=O)O
InChIInChI=1S/C23H24ClNO4S/c1-4-28-20(23(26)27)12-17-7-10-19(11-14(17)2)29-13-21-15(3)25-22(30-21)16-5-8-18(24)9-6-16/h5-11,20H,4,12-13H2,1-3H3,(H,26,27)
InChIKeyYDNBIGBIMHPYMC-UHFFFAOYSA-N
XLogP5.69
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate
CID 68617186
(2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 68617862
2-ethoxy-3-[4-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 22273910
3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
CID 22647470
methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate
CID 68616602
(2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
CID 69283390
(2S)-3-[2-chloro-4-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 10253066
4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]butan-2-one
CID 20720988
3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68558572
2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68558238
2-[2-fluoro-4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 155547595
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100537024

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid (CID 68616726) is 3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCc2sc(-c3ccc(Cl)cc3)nc2C)cc1C)C(=O)O.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid?
The InChIKey is YDNBIGBIMHPYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4S/c1-4-28-20(23(26)27)12-17-7-10-19(11-14(17)2)29-13-21-15(3)25-22(30-21)16-5-8-18(24)9-6-16/h5-11,20H,4,12-13H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid?
3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid has a molecular weight of 445.97 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 68616726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).