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

C21H21ClFNO3S — CID 156758438

IUPAC3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2cnsc2C2(F)C=CC(Cl)=CC2)c1C
InChIInChI=1S/C21H21ClFNO3S/c1-13-14(2)18(5-3-15(13)4-6-19(25)26)27-12-16-11-24-28-20(16)21(23)9-7-17(22)8-10-21/h3,5,7-9,11H,4,6,10,12H2,1-2H3,(H,25,26)
InChIKeyMORNELWQOLQTRY-UHFFFAOYSA-N
MW421.92 g/mol
LogP5.60
Rot. Bonds7

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

3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 156758438) has the molecular formula C21H21ClFNO3S and a molecular weight of 421.92 g/mol. Its IUPAC name is 3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID156758438
Molecular FormulaC21H21ClFNO3S
Molecular Weight421.92 g/mol
Exact Mass421.09
IUPAC Name3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2cnsc2C2(F)C=CC(Cl)=CC2)c1C
InChIInChI=1S/C21H21ClFNO3S/c1-13-14(2)18(5-3-15(13)4-6-19(25)26)27-12-16-11-24-28-20(16)21(23)9-7-17(22)8-10-21/h3,5,7-9,11H,4,6,10,12H2,1-2H3,(H,25,26)
InChIKeyMORNELWQOLQTRY-UHFFFAOYSA-N
XLogP5.60
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139479820
3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 156758434
3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417855
3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 85471958
3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417478
3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 118184928
3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139480260
3-[4-[[3-(3-fluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418729
3-[4-[(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 58566379
3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417076
3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 85472087
3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418349

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 156758438) is 3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2cnsc2C2(F)C=CC(Cl)=CC2)c1C.
What is the InChIKey of 3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is MORNELWQOLQTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO3S/c1-13-14(2)18(5-3-15(13)4-6-19(25)26)27-12-16-11-24-28-20(16)21(23)9-7-17(22)8-10-21/h3,5,7-9,11H,4,6,10,12H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 421.92 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 156758438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).