2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide

C26H20BrClN4O6S — CID 126069245

About 2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide

2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 126069245) has the molecular formula C26H20BrClN4O6S and a molecular weight of 631.89 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
• PubChem CID: 126069245
• Molecular Formula: C26H20BrClN4O6S
• Molecular Weight: 631.89 g/mol
• Exact Mass: 630.00
• IUPAC Name: 2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H20BrClN4O6S/c1-31-25(34)23(39-26(31)30-17-7-8-19(27)20(28)13-17)11-15-6-9-21(22(10-15)37-2)38-14-24(33)29-16-4-3-5-18(12-16)32(35)36/h3-13H,14H2,1-2H3,(H,29,33)/b23-11+,30-26-
• InChIKey: CBIXAEFAMQTDRQ-JLDHHGAISA-N
• XLogP: 6.27
• TPSA: 123.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.89
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide (CID 126069245) is 2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide is COc1cc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

The InChIKey is CBIXAEFAMQTDRQ-JLDHHGAISA-N. The full InChI is InChI=1S/C26H20BrClN4O6S/c1-31-25(34)23(39-26(31)30-17-7-8-19(27)20(28)13-17)11-15-6-9-21(22(10-15)37-2)38-14-24(33)29-16-4-3-5-18(12-16)32(35)36/h3-13H,14H2,1-2H3,(H,29,33)/b23-11+,30-26-.

What are the key properties of 2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 631.89 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126069245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).