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

C32H32BrN3O6S — CID 126336932

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

2-[(5E)-5-[[4-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 126336932) has the molecular formula C32H32BrN3O6S and a molecular weight of 666.59 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 126336932
• Molecular Formula: C32H32BrN3O6S
• Molecular Weight: 666.59 g/mol
• Exact Mass: 665.12
• IUPAC Name: 2-[(5E)-5-[[4-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C
• InChI: InChI=1S/C32H32BrN3O6S/c1-18(2)22-7-9-23(10-8-22)34-29(37)16-36-31(39)28(43-32(36)40)15-21-6-13-26(27(14-21)41-5)42-17-30(38)35-25-12-11-24(33)19(3)20(25)4/h6-15,18H,16-17H2,1-5H3,(H,34,37)(H,35,38)/b28-15+
• InChIKey: MSTLWNWTGVLCMD-RWPZCVJISA-N
• XLogP: 6.89
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.59
LogP ≤ 5	6.89
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-(4-bromo-2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 126336932) is 2-[(5E)-5-[[4-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[4-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C.

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

The InChIKey is MSTLWNWTGVLCMD-RWPZCVJISA-N. The full InChI is InChI=1S/C32H32BrN3O6S/c1-18(2)22-7-9-23(10-8-22)34-29(37)16-36-31(39)28(43-32(36)40)15-21-6-13-26(27(14-21)41-5)42-17-30(38)35-25-12-11-24(33)19(3)20(25)4/h6-15,18H,16-17H2,1-5H3,(H,34,37)(H,35,38)/b28-15+.

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

2-[(5E)-5-[[4-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 666.59 g/mol, XLogP of 6.89, 10 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-(4-bromo-2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126336932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).