2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

C27H32BrN3O4S — CID 126218670

About 2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126218670) has the molecular formula C27H32BrN3O4S and a molecular weight of 574.54 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126218670
• Molecular Formula: C27H32BrN3O4S
• Molecular Weight: 574.54 g/mol
• Exact Mass: 573.13
• IUPAC Name: 2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C27H32BrN3O4S/c1-7-34-22-13-19(14-23-26(33)31(17(4)5)27(36-23)29-16(2)3)12-21(28)25(22)35-15-24(32)30-20-10-8-18(6)9-11-20/h8-14,16-17H,7,15H2,1-6H3,(H,30,32)/b23-14+,29-27-
• InChIKey: QHOINBWTIHPYTP-SYCUJBBPSA-N
• XLogP: 6.26
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126218670) is 2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is QHOINBWTIHPYTP-SYCUJBBPSA-N. The full InChI is InChI=1S/C27H32BrN3O4S/c1-7-34-22-13-19(14-23-26(33)31(17(4)5)27(36-23)29-16(2)3)12-21(28)25(22)35-15-24(32)30-20-10-8-18(6)9-11-20/h8-14,16-17H,7,15H2,1-6H3,(H,30,32)/b23-14+,29-27-.

What are the key properties of 2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 574.54 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126218670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).