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

C21H19BrN2O4S — CID 126356172

IUPAC2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O
InChIInChI=1S/C21H19BrN2O4S/c1-12-5-4-6-16(13(12)2)23-19(25)11-24-20(26)18(29-21(24)27)10-14-9-15(22)7-8-17(14)28-3/h4-10H,11H2,1-3H3,(H,23,25)/b18-10+
InChIKeySWHSETDJKAEODH-VCHYOVAHSA-N
MW475.36 g/mol
LogP4.75
Rot. Bonds5

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

2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126356172) has the molecular formula C21H19BrN2O4S and a molecular weight of 475.36 g/mol. Its IUPAC name is 2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID126356172
Molecular FormulaC21H19BrN2O4S
Molecular Weight475.36 g/mol
Exact Mass474.02
IUPAC Name2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O
InChIInChI=1S/C21H19BrN2O4S/c1-12-5-4-6-16(13(12)2)23-19(25)11-24-20(26)18(29-21(24)27)10-14-9-15(22)7-8-17(14)28-3/h4-10H,11H2,1-3H3,(H,23,25)/b18-10+
InChIKeySWHSETDJKAEODH-VCHYOVAHSA-N
XLogP4.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.75
H-Bond Donors ≤ 51
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-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126282631
2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126365542
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-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126370650
2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 3351555
2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126363196
N-(2,3-dimethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126349264
2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126356107
2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide
CID 126223429
2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 126361761
N-(2-methoxyphenyl)-2-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126324608
2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126206258

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (CID 126356172) is 2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O.
What is the InChIKey of 2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is SWHSETDJKAEODH-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H19BrN2O4S/c1-12-5-4-6-16(13(12)2)23-19(25)11-24-20(26)18(29-21(24)27)10-14-9-15(22)7-8-17(14)28-3/h4-10H,11H2,1-3H3,(H,23,25)/b18-10+.
What are the key properties of 2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 475.36 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126356172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).