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

C27H27BrFN3O6S — CID 4553973

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

2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 4553973) has the molecular formula C27H27BrFN3O6S and a molecular weight of 620.50 g/mol. Its IUPAC name is 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 4553973
• Molecular Formula: C27H27BrFN3O6S
• Molecular Weight: 620.50 g/mol
• Exact Mass: 619.08
• IUPAC Name: 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H27BrFN3O6S/c1-37-21-12-17(20(28)14-22(21)38-16-24(33)30-19-8-6-18(29)7-9-19)13-23-26(35)32(27(36)39-23)15-25(34)31-10-4-2-3-5-11-31/h6-9,12-14H,2-5,10-11,15-16H2,1H3,(H,30,33)
• InChIKey: BTPGZLPBPLAWKM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.50
LogP ≤ 5	5.05
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]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 4553973) is 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)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]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is BTPGZLPBPLAWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrFN3O6S/c1-37-21-12-17(20(28)14-22(21)38-16-24(33)30-19-8-6-18(29)7-9-19)13-23-26(35)32(27(36)39-23)15-25(34)31-10-4-2-3-5-11-31/h6-9,12-14H,2-5,10-11,15-16H2,1H3,(H,30,33).

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

2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 620.50 g/mol, XLogP of 5.05, 8 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]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4553973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).