2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide

C20H16BrN3O4S — CID 126350347

IUPAC2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
SMILESCC(=O)Nc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1
InChIInChI=1S/C20H16BrN3O4S/c1-12(25)22-14-8-6-13(7-9-14)10-17-19(27)24(20(28)29-17)11-18(26)23-16-5-3-2-4-15(16)21/h2-10H,11H2,1H3,(H,22,25)(H,23,26)/b17-10-
InChIKeyIUFBOEBJZCNBCM-YVLHZVERSA-N
MW474.34 g/mol
LogP4.08
Rot. Bonds5

About 2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide

2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide (PubChem CID 126350347) has the molecular formula C20H16BrN3O4S and a molecular weight of 474.34 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
PubChem CID126350347
Molecular FormulaC20H16BrN3O4S
Molecular Weight474.34 g/mol
Exact Mass473.00
IUPAC Name2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
SMILESCC(=O)Nc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1
InChIInChI=1S/C20H16BrN3O4S/c1-12(25)22-14-8-6-13(7-9-14)10-17-19(27)24(20(28)29-17)11-18(26)23-16-5-3-2-4-15(16)21/h2-10H,11H2,1H3,(H,22,25)(H,23,26)/b17-10-
InChIKeyIUFBOEBJZCNBCM-YVLHZVERSA-N
XLogP4.08
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126365699
2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126356304
N-(2-bromophenyl)-2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126351717
N-(2-bromophenyl)-2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 175433666
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126357923
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045
N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126355201
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126357177
N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 18773378
2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425088
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 16632113
N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126336169

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide (CID 126350347) is 2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide is CC(=O)Nc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?
The InChIKey is IUFBOEBJZCNBCM-YVLHZVERSA-N. The full InChI is InChI=1S/C20H16BrN3O4S/c1-12(25)22-14-8-6-13(7-9-14)10-17-19(27)24(20(28)29-17)11-18(26)23-16-5-3-2-4-15(16)21/h2-10H,11H2,1H3,(H,22,25)(H,23,26)/b17-10-.
What are the key properties of 2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide has a molecular weight of 474.34 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 126350347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).