N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C24H25BrN2O6S — CID 126200202

About N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126200202) has the molecular formula C24H25BrN2O6S and a molecular weight of 549.44 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126200202
• Molecular Formula: C24H25BrN2O6S
• Molecular Weight: 549.44 g/mol
• Exact Mass: 548.06
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cc(C)c(C)cc3Br)c(OC)c2)C1=O
• InChI: InChI=1S/C24H25BrN2O6S/c1-14-9-17(25)18(10-15(14)2)26-22(28)13-33-19-6-5-16(11-20(19)32-4)12-21-23(29)27(7-8-31-3)24(30)34-21/h5-6,9-12H,7-8,13H2,1-4H3,(H,26,28)/b21-12+
• InChIKey: JJBFHIPZMKTDHS-CIAFOILYSA-N
• XLogP: 4.77
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.44
LogP ≤ 5	4.77
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 N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126200202) is N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cc(C)c(C)cc3Br)c(OC)c2)C1=O.

What is the InChIKey of N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is JJBFHIPZMKTDHS-CIAFOILYSA-N. The full InChI is InChI=1S/C24H25BrN2O6S/c1-14-9-17(25)18(10-15(14)2)26-22(28)13-33-19-6-5-16(11-20(19)32-4)12-21-23(29)27(7-8-31-3)24(30)34-21/h5-6,9-12H,7-8,13H2,1-4H3,(H,26,28)/b21-12+.

What are the key properties of N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 549.44 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 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-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126200202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).