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

C29H27BrN2O4S2 — CID 126211997

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

2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 126211997) has the molecular formula C29H27BrN2O4S2 and a molecular weight of 611.58 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-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide
• PubChem CID: 126211997
• Molecular Formula: C29H27BrN2O4S2
• Molecular Weight: 611.58 g/mol
• Exact Mass: 610.06
• IUPAC Name: 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C29H27BrN2O4S2/c1-4-35-25-14-19(15-26-28(34)32(29(37)38-26)21-9-7-8-20(30)16-21)12-13-24(25)36-17-27(33)31-23-11-6-5-10-22(23)18(2)3/h5-16,18H,4,17H2,1-3H3,(H,31,33)/b26-15+
• InChIKey: TXOQSXKRKVQUDE-CVKSISIWSA-N
• XLogP: 7.39
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.58
LogP ≤ 5	7.39
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-(2-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide (CID 126211997) is 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-propan-2-ylphenyl)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-(2-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide is CCOc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C.

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

The InChIKey is TXOQSXKRKVQUDE-CVKSISIWSA-N. The full InChI is InChI=1S/C29H27BrN2O4S2/c1-4-35-25-14-19(15-26-28(34)32(29(37)38-26)21-9-7-8-20(30)16-21)12-13-24(25)36-17-27(33)31-23-11-6-5-10-22(23)18(2)3/h5-16,18H,4,17H2,1-3H3,(H,31,33)/b26-15+.

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-(2-propan-2-ylphenyl)acetamide?

2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 611.58 g/mol, XLogP of 7.39, 9 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-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126211997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).