2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

C20H22N2O7S — CID 124643082

IUPAC2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)c1OCC(=O)O
InChIInChI=1S/C20H22N2O7S/c1-28-14-7-5-6-13(18(14)29-12-17(24)25)10-15-19(26)22(20(27)30-15)11-16(23)21-8-3-2-4-9-21/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,24,25)/b15-10+
InChIKeyAFOZIZFQFAGKDN-XNTDXEJSSA-N
MW434.47 g/mol
LogP2.21
Rot. Bonds7

About 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 124643082) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
PubChem CID124643082
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)c1OCC(=O)O
InChIInChI=1S/C20H22N2O7S/c1-28-14-7-5-6-13(18(14)29-12-17(24)25)10-15-19(26)22(20(27)30-15)11-16(23)21-8-3-2-4-9-21/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,24,25)/b15-10+
InChIKeyAFOZIZFQFAGKDN-XNTDXEJSSA-N
XLogP2.21
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 124643210
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 19256116
(5Z)-5-[(4,8-dimethoxynaphthalen-1-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126219061
2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 126389115
2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 14461582
(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126361724
2-[2,6-dichloro-4-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 5210527
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid
CID 5217215
2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 4910214
5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4553977
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126215225
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224125

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 124643082) is 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)c1OCC(=O)O.
What is the InChIKey of 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is AFOZIZFQFAGKDN-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-28-14-7-5-6-13(18(14)29-12-17(24)25)10-15-19(26)22(20(27)30-15)11-16(23)21-8-3-2-4-9-21/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,24,25)/b15-10+.
What are the key properties of 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 434.47 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 124643082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).