2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide

C21H18Br2N2O4S2 — CID 126229724

About 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide

2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide (PubChem CID 126229724) has the molecular formula C21H18Br2N2O4S2 and a molecular weight of 586.33 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
• PubChem CID: 126229724
• Molecular Formula: C21H18Br2N2O4S2
• Molecular Weight: 586.33 g/mol
• Exact Mass: 583.91
• IUPAC Name: 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(Br)c(C)c1
• InChI: InChI=1S/C21H18Br2N2O4S2/c1-3-28-16-8-12(9-17-20(27)25-21(30)31-17)7-15(23)19(16)29-10-18(26)24-13-4-5-14(22)11(2)6-13/h4-9H,3,10H2,1-2H3,(H,24,26)(H,25,27,30)/b17-9-
• InChIKey: ZWGBWOAQQVFLLM-MFOYZWKCSA-N
• XLogP: 5.43
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.33
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
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 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide (CID 126229724) is 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide?

The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide is CCOc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(Br)c(C)c1.

What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide?

The InChIKey is ZWGBWOAQQVFLLM-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H18Br2N2O4S2/c1-3-28-16-8-12(9-17-20(27)25-21(30)31-17)7-15(23)19(16)29-10-18(26)24-13-4-5-14(22)11(2)6-13/h4-9H,3,10H2,1-2H3,(H,24,26)(H,25,27,30)/b17-9-.

What are the key properties of 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide?

2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide has a molecular weight of 586.33 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide is sourced from PubChem (CID 126229724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).