2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid

C22H20FNO6S — CID 58541151

IUPAC2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cccc(Oc2ccc(F)cc2CC(=O)Cc2nc(CC(=O)O)cs2)c1OC
InChIInChI=1S/C22H20FNO6S/c1-28-18-4-3-5-19(22(18)29-2)30-17-7-6-14(23)8-13(17)9-16(25)11-20-24-15(12-31-20)10-21(26)27/h3-8,12H,9-11H2,1-2H3,(H,26,27)
InChIKeySISMLTLBIHFVSV-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.07
Rot. Bonds10

About 2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 58541151) has the molecular formula C22H20FNO6S and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID58541151
Molecular FormulaC22H20FNO6S
Molecular Weight445.47 g/mol
Exact Mass445.10
IUPAC Name2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cccc(Oc2ccc(F)cc2CC(=O)Cc2nc(CC(=O)O)cs2)c1OC
InChIInChI=1S/C22H20FNO6S/c1-28-18-4-3-5-19(22(18)29-2)30-17-7-6-14(23)8-13(17)9-16(25)11-20-24-15(12-31-20)10-21(26)27/h3-8,12H,9-11H2,1-2H3,(H,26,27)
InChIKeySISMLTLBIHFVSV-UHFFFAOYSA-N
XLogP4.07
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

4-Thiazoleacetic acid, 2-(2-(3,4,5-trimethoxyphenyl)ethenyl)-
CID 6447755
2-[3-[5-Fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58541133
2-[2-[3-[2-(2-Fluoro-6-methoxyphenoxy)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541135
Methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate
CID 58541152
1-[2-[3-[2-(2,3-Dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one
CID 58541164
Methyl 4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoate
CID 58541171
2-[2-[3-[5-Fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541234
1-[2-(2,3-Dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541241
1-[2-[3-[2-(2,3-Dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one
CID 58541252
2-[2-[3-[2-(4-Methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541267
4-[2-[3-[2-(2,3-Dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid
CID 58541286
4-[2-[3-[5-Fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid
CID 58541300

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid (CID 58541151) is 2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid is COc1cccc(Oc2ccc(F)cc2CC(=O)Cc2nc(CC(=O)O)cs2)c1OC.
What is the InChIKey of 2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SISMLTLBIHFVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO6S/c1-28-18-4-3-5-19(22(18)29-2)30-17-7-6-14(23)8-13(17)9-16(25)11-20-24-15(12-31-20)10-21(26)27/h3-8,12H,9-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 445.47 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 58541151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).