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

C21H19BrN2O5S — CID 2908814

IUPAC2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(Br)cc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O
InChIInChI=1S/C21H19BrN2O5S/c1-3-29-16-10-14(22)8-13(19(16)26)9-17-20(27)24(21(28)30-17)11-18(25)23-15-6-4-12(2)5-7-15/h4-10,26H,3,11H2,1-2H3,(H,23,25)
InChIKeyHLJDSZKCULYASX-UHFFFAOYSA-N
MW491.36 g/mol
LogP4.54
Rot. Bonds6

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

2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 2908814) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is 2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID2908814
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Name2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(Br)cc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O
InChIInChI=1S/C21H19BrN2O5S/c1-3-29-16-10-14(22)8-13(19(16)26)9-17-20(27)24(21(28)30-17)11-18(25)23-15-6-4-12(2)5-7-15/h4-10,26H,3,11H2,1-2H3,(H,23,25)
InChIKeyHLJDSZKCULYASX-UHFFFAOYSA-N
XLogP4.54
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.54
H-Bond Donors ≤ 52
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-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1229222
2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1229226
2-[(5Z)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126256608
2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126267748
2-[(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1333395
2-[5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 5193181
2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126180505
2-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126106244
N-(3,5-dimethylphenyl)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126365877
2-[(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126170577
2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126158542
2-[(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126268330

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 2908814) is 2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is CCOc1cc(Br)cc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O.
What is the InChIKey of 2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is HLJDSZKCULYASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5S/c1-3-29-16-10-14(22)8-13(19(16)26)9-17-20(27)24(21(28)30-17)11-18(25)23-15-6-4-12(2)5-7-15/h4-10,26H,3,11H2,1-2H3,(H,23,25).
What are the key properties of 2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 491.36 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2908814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).