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

C23H15ClFN3O7S — CID 126232508

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

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126232508) has the molecular formula C23H15ClFN3O7S and a molecular weight of 531.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126232508
• Molecular Formula: C23H15ClFN3O7S
• Molecular Weight: 531.91 g/mol
• Exact Mass: 531.03
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H15ClFN3O7S/c1-34-13-3-5-15(18(9-13)28(32)33)19-7-4-14(35-19)10-20-22(30)27(23(31)36-20)11-21(29)26-12-2-6-17(25)16(24)8-12/h2-10H,11H2,1H3,(H,26,29)/b20-10+
• InChIKey: UUYXAJYOQWTRQU-KEBDBYFISA-N
• XLogP: 5.33
• TPSA: 131.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.91
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126232508) is N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1.

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

The InChIKey is UUYXAJYOQWTRQU-KEBDBYFISA-N. The full InChI is InChI=1S/C23H15ClFN3O7S/c1-34-13-3-5-15(18(9-13)28(32)33)19-7-4-14(35-19)10-20-22(30)27(23(31)36-20)11-21(29)26-12-2-6-17(25)16(24)8-12/h2-10H,11H2,1H3,(H,26,29)/b20-10+.

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

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 531.91 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126232508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).