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

C30H27BrClN3O6S — CID 126183916

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

2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126183916) has the molecular formula C30H27BrClN3O6S and a molecular weight of 672.99 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 126183916
• Molecular Formula: C30H27BrClN3O6S
• Molecular Weight: 672.99 g/mol
• Exact Mass: 671.05
• IUPAC Name: 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br
• InChI: InChI=1S/C30H27BrClN3O6S/c1-16-5-7-20(13-22(16)32)33-27(36)14-35-29(38)26(42-30(35)39)12-19-6-8-24(25(11-19)40-4)41-15-28(37)34-23-10-18(3)17(2)9-21(23)31/h5-13H,14-15H2,1-4H3,(H,33,36)(H,34,37)/b26-12+
• InChIKey: HIETWCQQUULBCC-RPPGKUMJSA-N
• XLogP: 6.73
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.99
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide (CID 126183916) is 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br.

What is the InChIKey of 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?

The InChIKey is HIETWCQQUULBCC-RPPGKUMJSA-N. The full InChI is InChI=1S/C30H27BrClN3O6S/c1-16-5-7-20(13-22(16)32)33-27(36)14-35-29(38)26(42-30(35)39)12-19-6-8-24(25(11-19)40-4)41-15-28(37)34-23-10-18(3)17(2)9-21(23)31/h5-13H,14-15H2,1-4H3,(H,33,36)(H,34,37)/b26-12+.

What are the key properties of 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?

2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 672.99 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126183916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).