2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide

C21H19BrN2O5S — CID 1229504

IUPAC2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCOc1cc(C=C2SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c(Br)cc1O
InChIInChI=1S/C21H19BrN2O5S/c1-11-5-4-6-12(2)19(11)23-18(26)10-24-20(27)17(30-21(24)28)8-13-7-16(29-3)15(25)9-14(13)22/h4-9,25H,10H2,1-3H3,(H,23,26)
InChIKeyIHFMLNCRBRQHJZ-UHFFFAOYSA-N
MW491.36 g/mol
LogP4.46
Rot. Bonds5

About 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide

2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 1229504) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID1229504
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Name2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCOc1cc(C=C2SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c(Br)cc1O
InChIInChI=1S/C21H19BrN2O5S/c1-11-5-4-6-12(2)19(11)23-18(26)10-24-20(27)17(30-21(24)28)8-13-7-16(29-3)15(25)9-14(13)22/h4-9,25H,10H2,1-3H3,(H,23,26)
InChIKeyIHFMLNCRBRQHJZ-UHFFFAOYSA-N
XLogP4.46
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.46
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-[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126345369
methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7279364
2-[(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126281170
2-[5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 3949031
2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126379408
2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126378650
N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126168361
2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126189168
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126027543
2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126356172
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2904531
2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126370650

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide (CID 1229504) is 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide is COc1cc(C=C2SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c(Br)cc1O.
What is the InChIKey of 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is IHFMLNCRBRQHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5S/c1-11-5-4-6-12(2)19(11)23-18(26)10-24-20(27)17(30-21(24)28)8-13-7-16(29-3)15(25)9-14(13)22/h4-9,25H,10H2,1-3H3,(H,23,26).
What are the key properties of 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 491.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 1229504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).