N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C26H21BrN2O4S2 — CID 126255799

About N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126255799) has the molecular formula C26H21BrN2O4S2 and a molecular weight of 569.50 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126255799
• Molecular Formula: C26H21BrN2O4S2
• Molecular Weight: 569.50 g/mol
• Exact Mass: 568.01
• IUPAC Name: N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(C)c1
• InChI: InChI=1S/C26H21BrN2O4S2/c1-16-12-18(9-10-20(16)27)28-24(30)15-33-21-11-8-17(13-22(21)32-2)14-23-25(31)29(26(34)35-23)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,28,30)/b23-14-
• InChIKey: UXHCLEYMXURULH-UCQKPKSFSA-N
• XLogP: 6.19
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 126255799) is N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(C)c1.

What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The InChIKey is UXHCLEYMXURULH-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H21BrN2O4S2/c1-16-12-18(9-10-20(16)27)28-24(30)15-33-21-11-8-17(13-22(21)32-2)14-23-25(31)29(26(34)35-23)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,28,30)/b23-14-.

What are the key properties of N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 569.50 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126255799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).