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

C25H18BrFN2O3S2 — CID 126227329

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

N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126227329) has the molecular formula C25H18BrFN2O3S2 and a molecular weight of 557.47 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126227329
• Molecular Formula: C25H18BrFN2O3S2
• Molecular Weight: 557.47 g/mol
• Exact Mass: 555.99
• IUPAC Name: N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1cc(NC(=O)COc2cccc(/C=C3\SC(=S)N(c4ccc(F)cc4)C3=O)c2)ccc1Br
• InChI: InChI=1S/C25H18BrFN2O3S2/c1-15-11-18(7-10-21(15)26)28-23(30)14-32-20-4-2-3-16(12-20)13-22-24(31)29(25(33)34-22)19-8-5-17(27)6-9-19/h2-13H,14H2,1H3,(H,28,30)/b22-13-
• InChIKey: LHAHUOINGOXAPR-XKZIYDEJSA-N
• XLogP: 6.32
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126227329) is N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1cc(NC(=O)COc2cccc(/C=C3\SC(=S)N(c4ccc(F)cc4)C3=O)c2)ccc1Br.

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

The InChIKey is LHAHUOINGOXAPR-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H18BrFN2O3S2/c1-15-11-18(7-10-21(15)26)28-23(30)14-32-20-4-2-3-16(12-20)13-22-24(31)29(25(33)34-22)19-8-5-17(27)6-9-19/h2-13H,14H2,1H3,(H,28,30)/b22-13-.

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

N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 557.47 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126227329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).