2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide

C28H23BrN2O6S2 — CID 126355462

About 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide

2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide (PubChem CID 126355462) has the molecular formula C28H23BrN2O6S2 and a molecular weight of 627.54 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
• PubChem CID: 126355462
• Molecular Formula: C28H23BrN2O6S2
• Molecular Weight: 627.54 g/mol
• Exact Mass: 626.02
• IUPAC Name: 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br
• InChI: InChI=1S/C28H23BrN2O6S2/c1-15-8-19(29)20(9-16(15)2)30-26(32)13-35-21-6-4-17(10-23(21)34-3)11-25-27(33)31(28(38)39-25)18-5-7-22-24(12-18)37-14-36-22/h4-12H,13-14H2,1-3H3,(H,30,32)/b25-11+
• InChIKey: VTWDOBNDHWBOLF-OPEKNORGSA-N
• XLogP: 6.23
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide (CID 126355462) is 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide is COc1cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br.

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

The InChIKey is VTWDOBNDHWBOLF-OPEKNORGSA-N. The full InChI is InChI=1S/C28H23BrN2O6S2/c1-15-8-19(29)20(9-16(15)2)30-26(32)13-35-21-6-4-17(10-23(21)34-3)11-25-27(33)31(28(38)39-25)18-5-7-22-24(12-18)37-14-36-22/h4-12H,13-14H2,1-3H3,(H,30,32)/b25-11+.

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

2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide has a molecular weight of 627.54 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126355462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).