4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid

C22H20ClNO7S — CID 46911301

IUPAC4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@H](COc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H20ClNO7S/c23-15-3-1-2-14(11-15)17(31-20(27)9-8-19(25)26)12-30-16-6-4-13(5-7-16)10-18-21(28)24-22(29)32-18/h1-7,11,17-18H,8-10,12H2,(H,25,26)(H,24,28,29)/t17-,18?/m1/s1
InChIKeyZRMZOUOUQSNNIA-QNSVNVJESA-N
MW477.92 g/mol
LogP3.76
Rot. Bonds10

About 4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid

4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 46911301) has the molecular formula C22H20ClNO7S and a molecular weight of 477.92 g/mol. Its IUPAC name is 4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
PubChem CID46911301
Molecular FormulaC22H20ClNO7S
Molecular Weight477.92 g/mol
Exact Mass477.06
IUPAC Name4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@H](COc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H20ClNO7S/c23-15-3-1-2-14(11-15)17(31-20(27)9-8-19(25)26)12-30-16-6-4-13(5-7-16)10-18-21(28)24-22(29)32-18/h1-7,11,17-18H,8-10,12H2,(H,25,26)(H,24,28,29)/t17-,18?/m1/s1
InChIKeyZRMZOUOUQSNNIA-QNSVNVJESA-N
XLogP3.76
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
CID 123989086
5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46911037
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate
CID 88929414
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate
CID 130308005
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate
CID 88928818
5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 127027728
[1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate
CID 75251449
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
CID 46911143
[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride
CID 53353928
[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride
CID 53354230
[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate
CID 88929157
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid (CID 46911301) is 4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)O[C@H](COc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(Cl)c1.
What is the InChIKey of 4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid?
The InChIKey is ZRMZOUOUQSNNIA-QNSVNVJESA-N. The full InChI is InChI=1S/C22H20ClNO7S/c23-15-3-1-2-14(11-15)17(31-20(27)9-8-19(25)26)12-30-16-6-4-13(5-7-16)10-18-21(28)24-22(29)32-18/h1-7,11,17-18H,8-10,12H2,(H,25,26)(H,24,28,29)/t17-,18?/m1/s1.
What are the key properties of 4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid?
4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 477.92 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 46911301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).