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

C25H17FIN3O6S — CID 126244468

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

N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126244468) has the molecular formula C25H17FIN3O6S and a molecular weight of 633.40 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126244468
• Molecular Formula: C25H17FIN3O6S
• Molecular Weight: 633.40 g/mol
• Exact Mass: 632.99
• IUPAC Name: N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O)Nc1cccc(F)c1
• InChI: InChI=1S/C25H17FIN3O6S/c26-17-2-1-3-18(12-17)28-23(31)13-29-24(32)22(37-25(29)33)11-16-6-9-21(20(27)10-16)36-14-15-4-7-19(8-5-15)30(34)35/h1-12H,13-14H2,(H,28,31)/b22-11+
• InChIKey: MLDJZTRZDCUZKN-SSDVNMTOSA-N
• XLogP: 5.59
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.40
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-fluorophenyl)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126244468) is N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O)Nc1cccc(F)c1.

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

The InChIKey is MLDJZTRZDCUZKN-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H17FIN3O6S/c26-17-2-1-3-18(12-17)28-23(31)13-29-24(32)22(37-25(29)33)11-16-6-9-21(20(27)10-16)36-14-15-4-7-19(8-5-15)30(34)35/h1-12H,13-14H2,(H,28,31)/b22-11+.

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

N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 633.40 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126244468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).