2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide

C28H22N2O3S — CID 126364149

About 2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide

2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 126364149) has the molecular formula C28H22N2O3S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 126364149
• Molecular Formula: C28H22N2O3S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.14
• IUPAC Name: 2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
• SMILES: Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3c4ccccc4cc4ccccc34)C2=O)c1
• InChI: InChI=1S/C28H22N2O3S/c1-17-11-12-18(2)24(13-17)29-26(31)16-30-27(32)25(34-28(30)33)15-23-21-9-5-3-7-19(21)14-20-8-4-6-10-22(20)23/h3-15H,16H2,1-2H3,(H,29,31)/b25-15+
• InChIKey: MSAOPXWMXLEIHK-MFKUBSTISA-N
• XLogP: 6.28
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide (CID 126364149) is 2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3c4ccccc4cc4ccccc34)C2=O)c1.

What is the InChIKey of 2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide?

The InChIKey is MSAOPXWMXLEIHK-MFKUBSTISA-N. The full InChI is InChI=1S/C28H22N2O3S/c1-17-11-12-18(2)24(13-17)29-26(31)16-30-27(32)25(34-28(30)33)15-23-21-9-5-3-7-19(21)14-20-8-4-6-10-22(20)23/h3-15H,16H2,1-2H3,(H,29,31)/b25-15+.

What are the key properties of 2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide?

2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 466.56 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126364149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).