N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H16ClN3O6S — CID 126239729

About N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126239729) has the molecular formula C23H16ClN3O6S and a molecular weight of 497.92 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126239729
• Molecular Formula: C23H16ClN3O6S
• Molecular Weight: 497.92 g/mol
• Exact Mass: 497.04
• IUPAC Name: N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)o1
• InChI: InChI=1S/C23H16ClN3O6S/c1-13-6-7-14(27(31)32)10-16(13)19-9-8-15(33-19)11-20-22(29)26(23(30)34-20)12-21(28)25-18-5-3-2-4-17(18)24/h2-11H,12H2,1H3,(H,25,28)/b20-11+
• InChIKey: SUCYJMXWYHHGMK-RGVLZGJSSA-N
• XLogP: 5.49
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.92
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126239729) is N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)o1.

What is the InChIKey of N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is SUCYJMXWYHHGMK-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H16ClN3O6S/c1-13-6-7-14(27(31)32)10-16(13)19-9-8-15(33-19)11-20-22(29)26(23(30)34-20)12-21(28)25-18-5-3-2-4-17(18)24/h2-11H,12H2,1H3,(H,25,28)/b20-11+.

What are the key properties of N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 497.92 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126239729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).