2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide

C25H19Cl2N3O4S — CID 135521142

About 2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide

2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 135521142) has the molecular formula C25H19Cl2N3O4S and a molecular weight of 528.42 g/mol. Its IUPAC name is 2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 135521142
• Molecular Formula: C25H19Cl2N3O4S
• Molecular Weight: 528.42 g/mol
• Exact Mass: 527.05
• IUPAC Name: 2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cccc(C=C2S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C25H19Cl2N3O4S/c1-33-19-12-5-7-15(23(19)34-14-21(31)28-16-8-3-2-4-9-16)13-20-24(32)30-25(35-20)29-18-11-6-10-17(26)22(18)27/h2-13H,14H2,1H3,(H,28,31)(H,29,30,32)
• InChIKey: NXCQMUQIBLSZDN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.42
LogP ≤ 5	5.91
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-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide (CID 135521142) is 2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide is COc1cccc(C=C2S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is NXCQMUQIBLSZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4S/c1-33-19-12-5-7-15(23(19)34-14-21(31)28-16-8-3-2-4-9-16)13-20-24(32)30-25(35-20)29-18-11-6-10-17(26)22(18)27/h2-13H,14H2,1H3,(H,28,31)(H,29,30,32).

What are the key properties of 2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 528.42 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 135521142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).