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

C25H28N2O5S — CID 3649470

IUPACN-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
SMILESCOc1ccc(C=C2SC(=O)N(CCNC(=O)COc3cc(C(C)C)ccc3C)C2=O)cc1
InChIInChI=1S/C25H28N2O5S/c1-16(2)19-8-5-17(3)21(14-19)32-15-23(28)26-11-12-27-24(29)22(33-25(27)30)13-18-6-9-20(31-4)10-7-18/h5-10,13-14,16H,11-12,15H2,1-4H3,(H,26,28)
InChIKeyKHZIEHBBBQKLQR-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.36
Rot. Bonds9

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

N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide (PubChem CID 3649470) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
PubChem CID3649470
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC NameN-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
SMILESCOc1ccc(C=C2SC(=O)N(CCNC(=O)COc3cc(C(C)C)ccc3C)C2=O)cc1
InChIInChI=1S/C25H28N2O5S/c1-16(2)19-8-5-17(3)21(14-19)32-15-23(28)26-11-12-27-24(29)22(33-25(27)30)13-18-6-9-20(31-4)10-7-18/h5-10,13-14,16H,11-12,15H2,1-4H3,(H,26,28)
InChIKeyKHZIEHBBBQKLQR-UHFFFAOYSA-N
XLogP4.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4826978
2-(2-cyanophenoxy)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2582868
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 2659469
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
N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 6255314
2-(2-methoxyphenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2640881
N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 2408131
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-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-thiophen-3-ylacetamide
CID 17391418
2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 3986239
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methylphenoxy)acetamide
CID 2635867

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?
The IUPAC name of 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) is N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide is COc1ccc(C=C2SC(=O)N(CCNC(=O)COc3cc(C(C)C)ccc3C)C2=O)cc1.
What is the InChIKey of N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?
The InChIKey is KHZIEHBBBQKLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-16(2)19-8-5-17(3)21(14-19)32-15-23(28)26-11-12-27-24(29)22(33-25(27)30)13-18-6-9-20(31-4)10-7-18/h5-10,13-14,16H,11-12,15H2,1-4H3,(H,26,28).
What are the key properties of N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide has a molecular weight of 468.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 3649470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).