2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

C22H19N3O5S — CID 4826978

IUPAC2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESCOc1ccc(C=C2SC(=O)N(CCNC(=O)COc3ccccc3C#N)C2=O)cc1
InChIInChI=1S/C22H19N3O5S/c1-29-17-8-6-15(7-9-17)12-19-21(27)25(22(28)31-19)11-10-24-20(26)14-30-18-5-3-2-4-16(18)13-23/h2-9,12H,10-11,14H2,1H3,(H,24,26)
InChIKeyXOMJFBHABODULV-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.80
Rot. Bonds8

About 2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 4826978) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
PubChem CID4826978
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESCOc1ccc(C=C2SC(=O)N(CCNC(=O)COc3ccccc3C#N)C2=O)cc1
InChIInChI=1S/C22H19N3O5S/c1-29-17-8-6-15(7-9-17)12-19-21(27)25(22(28)31-19)11-10-24-20(26)14-30-18-5-3-2-4-16(18)13-23/h2-9,12H,10-11,14H2,1H3,(H,24,26)
InChIKeyXOMJFBHABODULV-UHFFFAOYSA-N
XLogP2.80
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.80
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-cyanophenoxy)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2582868
2-(2-methoxyphenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2640881
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 3649470
2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4812554
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 2659469
N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 2408131
N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 6255314
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4561311
2-(4-ethoxyphenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4029552
2-(2-cyanophenoxy)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2565568
2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 126214409
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The IUPAC name of 2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 4826978) is 2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is COc1ccc(C=C2SC(=O)N(CCNC(=O)COc3ccccc3C#N)C2=O)cc1.
What is the InChIKey of 2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The InChIKey is XOMJFBHABODULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-29-17-8-6-15(7-9-17)12-19-21(27)25(22(28)31-19)11-10-24-20(26)14-30-18-5-3-2-4-16(18)13-23/h2-9,12H,10-11,14H2,1H3,(H,24,26).
What are the key properties of 2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 437.48 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 4826978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).