2-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide

C25H18BrN3O6S2 — CID 126201138

About 2-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide

2-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 126201138) has the molecular formula C25H18BrN3O6S2 and a molecular weight of 600.47 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
• PubChem CID: 126201138
• Molecular Formula: C25H18BrN3O6S2
• Molecular Weight: 600.47 g/mol
• Exact Mass: 598.98
• IUPAC Name: 2-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H18BrN3O6S2/c1-34-21-10-15(11-22-24(31)28(25(36)37-22)18-6-2-4-16(26)12-18)8-9-20(21)35-14-23(30)27-17-5-3-7-19(13-17)29(32)33/h2-13H,14H2,1H3,(H,27,30)/b22-11-
• InChIKey: FQCGSCAVIGVOPI-JJFYIABZSA-N
• XLogP: 5.79
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.47
LogP ≤ 5	5.79
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide (CID 126201138) is 2-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide is COc1cc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1.

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

The InChIKey is FQCGSCAVIGVOPI-JJFYIABZSA-N. The full InChI is InChI=1S/C25H18BrN3O6S2/c1-34-21-10-15(11-22-24(31)28(25(36)37-22)18-6-2-4-16(26)12-18)8-9-20(21)35-14-23(30)27-17-5-3-7-19(13-17)29(32)33/h2-13H,14H2,1H3,(H,27,30)/b22-11-.

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

2-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 600.47 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126201138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).