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

C24H22FNO7S — CID 58541286

IUPAC4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid
SMILESCOc1cccc(Oc2ccc(F)cc2CC(=O)Cc2nc(C(=O)CCC(=O)O)cs2)c1OC
InChIInChI=1S/C24H22FNO7S/c1-31-20-4-3-5-21(24(20)32-2)33-19-8-6-15(25)10-14(19)11-16(27)12-22-26-17(13-34-22)18(28)7-9-23(29)30/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,29,30)
InChIKeyPWTRKBQGMJSJIC-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.49
Rot. Bonds12

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

4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid (PubChem CID 58541286) has the molecular formula C24H22FNO7S and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid
PubChem CID58541286
Molecular FormulaC24H22FNO7S
Molecular Weight487.51 g/mol
Exact Mass487.11
IUPAC Name4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid
SMILESCOc1cccc(Oc2ccc(F)cc2CC(=O)Cc2nc(C(=O)CCC(=O)O)cs2)c1OC
InChIInChI=1S/C24H22FNO7S/c1-31-20-4-3-5-21(24(20)32-2)33-19-8-6-15(25)10-14(19)11-16(27)12-22-26-17(13-34-22)18(28)7-9-23(29)30/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,29,30)
InChIKeyPWTRKBQGMJSJIC-UHFFFAOYSA-N
XLogP4.49
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2,6-Dimethoxy-4-[(2-phenyl-4-thiazolyl)carbonyl]phenyl 2,2,2-trifluoroacetate
CID 58477879
4-[4-(3,4,5-Trimethoxybenzoyl)-2-thiazolyl]benzoic acid
CID 25259517
2-[2-[3-[2-(2-Fluoro-6-methoxyphenoxy)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541135
2-[2-[3-[2-(2,3-Dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541151
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
4-[2-[3-[5-Fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid
CID 58541300
Methyl 5-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxopentanoate
CID 58541360
Methyl 4-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoate
CID 58541382
5-[2-[3-[5-Fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 58541397

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid (CID 58541286) is 4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid is COc1cccc(Oc2ccc(F)cc2CC(=O)Cc2nc(C(=O)CCC(=O)O)cs2)c1OC.
What is the InChIKey of 4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid?
The InChIKey is PWTRKBQGMJSJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO7S/c1-31-20-4-3-5-21(24(20)32-2)33-19-8-6-15(25)10-14(19)11-16(27)12-22-26-17(13-34-22)18(28)7-9-23(29)30/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid?
4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid has a molecular weight of 487.51 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 58541286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).