2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C29H32BrN3O6S — CID 4580381

About 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 4580381) has the molecular formula C29H32BrN3O6S and a molecular weight of 630.56 g/mol. Its IUPAC name is 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 4580381
• Molecular Formula: C29H32BrN3O6S
• Molecular Weight: 630.56 g/mol
• Exact Mass: 629.12
• IUPAC Name: 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C29H32BrN3O6S/c1-3-38-23-15-20(14-22(30)27(23)39-18-25(34)31-21-10-8-19(2)9-11-21)16-24-28(36)33(29(37)40-24)17-26(35)32-12-6-4-5-7-13-32/h8-11,14-16H,3-7,12-13,17-18H2,1-2H3,(H,31,34)
• InChIKey: ICEUCVBUIKLTCR-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 4580381) is 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is ICEUCVBUIKLTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O6S/c1-3-38-23-15-20(14-22(30)27(23)39-18-25(34)31-21-10-8-19(2)9-11-21)16-24-28(36)33(29(37)40-24)17-26(35)32-12-6-4-5-7-13-32/h8-11,14-16H,3-7,12-13,17-18H2,1-2H3,(H,31,34).

What are the key properties of 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 630.56 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4580381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).