2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide

C28H25BrN2O4S2 — CID 126204281

About 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide

2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126204281) has the molecular formula C28H25BrN2O4S2 and a molecular weight of 597.56 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126204281
• Molecular Formula: C28H25BrN2O4S2
• Molecular Weight: 597.56 g/mol
• Exact Mass: 596.04
• IUPAC Name: 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C28H25BrN2O4S2/c1-4-34-24-13-19(14-25-27(33)31(28(36)37-25)22-7-5-6-20(29)15-22)9-11-23(24)35-16-26(32)30-21-10-8-17(2)18(3)12-21/h5-15H,4,16H2,1-3H3,(H,30,32)/b25-14+
• InChIKey: VVUPZMURTLABMP-AFUMVMLFSA-N
• XLogP: 6.89
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	6.89
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 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126204281) is 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide is CCOc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1.

What is the InChIKey of 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is VVUPZMURTLABMP-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H25BrN2O4S2/c1-4-34-24-13-19(14-25-27(33)31(28(36)37-25)22-7-5-6-20(29)15-22)9-11-23(24)35-16-26(32)30-21-10-8-17(2)18(3)12-21/h5-15H,4,16H2,1-3H3,(H,30,32)/b25-14+.

What are the key properties of 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 597.56 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126204281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).