2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide

C27H23BrClN3O4S — CID 137077363

About 2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide

2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 137077363) has the molecular formula C27H23BrClN3O4S and a molecular weight of 600.92 g/mol. Its IUPAC name is 2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide
• PubChem CID: 137077363
• Molecular Formula: C27H23BrClN3O4S
• Molecular Weight: 600.92 g/mol
• Exact Mass: 599.03
• IUPAC Name: 2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)c(Br)cc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C27H23BrClN3O4S/c1-3-35-22-12-17(19(28)14-23(22)36-15-25(33)30-18-8-5-4-6-9-18)13-24-26(34)32-27(37-24)31-21-11-7-10-20(29)16(21)2/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,32,34)/b24-13+
• InChIKey: TXGXUBHADGJYRW-ZMOGYAJESA-N
• XLogP: 6.72
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.92
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide (CID 137077363) is 2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)c(Br)cc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide?

The InChIKey is TXGXUBHADGJYRW-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H23BrClN3O4S/c1-3-35-22-12-17(19(28)14-23(22)36-15-25(33)30-18-8-5-4-6-9-18)13-24-26(34)32-27(37-24)31-21-11-7-10-20(29)16(21)2/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,32,34)/b24-13+.

What are the key properties of 2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide?

2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 600.92 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 137077363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).