ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate

C22H20N2O6S — CID 137131088

IUPACethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)cc1OC
InChIInChI=1S/C22H20N2O6S/c1-3-29-19(25)13-30-16-10-9-14(11-17(16)28-2)12-18-21(27)24-22(31-18)23-20(26)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,23,24,26,27)/b18-12-
InChIKeyWUFLUAHMEWCXKH-PDGQHHTCSA-N
MW440.48 g/mol
LogP3.04
Rot. Bonds7

About ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate (PubChem CID 137131088) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
PubChem CID137131088
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Nameethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)cc1OC
InChIInChI=1S/C22H20N2O6S/c1-3-29-19(25)13-30-16-10-9-14(11-17(16)28-2)12-18-21(27)24-22(31-18)23-20(26)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,23,24,26,27)/b18-12-
InChIKeyWUFLUAHMEWCXKH-PDGQHHTCSA-N
XLogP3.04
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

N-[(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126720
N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131129
N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126774
N-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124558
ethyl 2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137035923
N-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124454
ethyl (5Z)-2-benzoylimino-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170541
N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131131
propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 137084855
2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid
CID 137065402
N-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124440
N-[(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate (CID 137131088) is ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)cc1OC.
What is the InChIKey of ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?
The InChIKey is WUFLUAHMEWCXKH-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-3-29-19(25)13-30-16-10-9-14(11-17(16)28-2)12-18-21(27)24-22(31-18)23-20(26)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,23,24,26,27)/b18-12-.
What are the key properties of ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate has a molecular weight of 440.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 137131088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).