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

C27H22BrClN2O4S — CID 124663532

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

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 124663532) has the molecular formula C27H22BrClN2O4S and a molecular weight of 585.91 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 124663532
• Molecular Formula: C27H22BrClN2O4S
• Molecular Weight: 585.91 g/mol
• Exact Mass: 584.02
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1cc(Br)c(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1C
• InChI: InChI=1S/C27H22BrClN2O4S/c1-16-11-22(28)23(12-17(16)2)30-25(32)15-35-21-9-5-18(6-10-21)13-24-26(33)31(27(34)36-24)14-19-3-7-20(29)8-4-19/h3-13H,14-15H2,1-2H3,(H,30,32)/b24-13+
• InChIKey: UJNYTDJXYMOGSC-ZMOGYAJESA-N
• XLogP: 6.97
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.91
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 124663532) is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1cc(Br)c(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1C.

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

The InChIKey is UJNYTDJXYMOGSC-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H22BrClN2O4S/c1-16-11-22(28)23(12-17(16)2)30-25(32)15-35-21-9-5-18(6-10-21)13-24-26(33)31(27(34)36-24)14-19-3-7-20(29)8-4-19/h3-13H,14-15H2,1-2H3,(H,30,32)/b24-13+.

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

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 585.91 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 124663532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).