2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

C28H26N2O5S — CID 4579043

IUPAC2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1
InChIInChI=1S/C28H26N2O5S/c1-3-34-24-15-21(11-14-23(24)35-18-20-7-5-4-6-8-20)16-25-27(32)30(28(33)36-25)17-26(31)29-22-12-9-19(2)10-13-22/h4-16H,3,17-18H2,1-2H3,(H,29,31)
InChIKeyZISDKLCKBSSCPL-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.65
Rot. Bonds9

About 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 4579043) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID4579043
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1
InChIInChI=1S/C28H26N2O5S/c1-3-34-24-15-21(11-14-23(24)35-18-20-7-5-4-6-8-20)16-25-27(32)30(28(33)36-25)17-26(31)29-22-12-9-19(2)10-13-22/h4-16H,3,17-18H2,1-2H3,(H,29,31)
InChIKeyZISDKLCKBSSCPL-UHFFFAOYSA-N
XLogP5.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.65
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

N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126173802
N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126167459
2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 22307090
5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2911130
methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126163119
ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4279913
2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126111862
2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126163932
2-[(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1333395
N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126115541
methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 124664870
2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126157772

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 4579043) is 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is CCOc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1.
What is the InChIKey of 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is ZISDKLCKBSSCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-3-34-24-15-21(11-14-23(24)35-18-20-7-5-4-6-8-20)16-25-27(32)30(28(33)36-25)17-26(31)29-22-12-9-19(2)10-13-22/h4-16H,3,17-18H2,1-2H3,(H,29,31).
What are the key properties of 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 502.59 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4579043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).