N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C29H27Br2N3O5S — CID 137022768

About N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 137022768) has the molecular formula C29H27Br2N3O5S and a molecular weight of 689.43 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 137022768
• Molecular Formula: C29H27Br2N3O5S
• Molecular Weight: 689.43 g/mol
• Exact Mass: 687.00
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br
• InChI: InChI=1S/C29H27Br2N3O5S/c1-5-38-24-13-18(14-25-28(36)34-29(40-25)32-19-6-8-20(37-4)9-7-19)12-22(31)27(24)39-15-26(35)33-23-11-17(3)16(2)10-21(23)30/h6-14H,5,15H2,1-4H3,(H,33,35)(H,32,34,36)/b25-14+
• InChIKey: JRAJQRIAOAJNGB-AFUMVMLFSA-N
• XLogP: 7.14
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.43
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 137022768) is N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br.

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

The InChIKey is JRAJQRIAOAJNGB-AFUMVMLFSA-N. The full InChI is InChI=1S/C29H27Br2N3O5S/c1-5-38-24-13-18(14-25-28(36)34-29(40-25)32-19-6-8-20(37-4)9-7-19)12-22(31)27(24)39-15-26(35)33-23-11-17(3)16(2)10-21(23)30/h6-14H,5,15H2,1-4H3,(H,33,35)(H,32,34,36)/b25-14+.

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

N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 689.43 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 137022768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).