N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C27H21BrCl2N2O4S — CID 124666179

About N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 124666179) has the molecular formula C27H21BrCl2N2O4S and a molecular weight of 620.35 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 124666179
• Molecular Formula: C27H21BrCl2N2O4S
• Molecular Weight: 620.35 g/mol
• Exact Mass: 617.98
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1cc(Br)c(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4c(Cl)cccc4Cl)C3=O)cc2)cc1C
• InChI: InChI=1S/C27H21BrCl2N2O4S/c1-15-10-20(28)23(11-16(15)2)31-25(33)14-36-18-8-6-17(7-9-18)12-24-26(34)32(27(35)37-24)13-19-21(29)4-3-5-22(19)30/h3-12H,13-14H2,1-2H3,(H,31,33)/b24-12+
• InChIKey: PJEFECCOTPDDSL-WYMPLXKRSA-N
• XLogP: 7.63
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.35
LogP ≤ 5	7.63
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-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 124666179) is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1cc(Br)c(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4c(Cl)cccc4Cl)C3=O)cc2)cc1C.

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

The InChIKey is PJEFECCOTPDDSL-WYMPLXKRSA-N. The full InChI is InChI=1S/C27H21BrCl2N2O4S/c1-15-10-20(28)23(11-16(15)2)31-25(33)14-36-18-8-6-17(7-9-18)12-24-26(34)32(27(35)37-24)13-19-21(29)4-3-5-22(19)30/h3-12H,13-14H2,1-2H3,(H,31,33)/b24-12+.

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

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 620.35 g/mol, XLogP of 7.63, 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-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 124666179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).