N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide

C19H14FIN2O3S — CID 29176375

About N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide (PubChem CID 29176375) has the molecular formula C19H14FIN2O3S and a molecular weight of 496.30 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide
• PubChem CID: 29176375
• Molecular Formula: C19H14FIN2O3S
• Molecular Weight: 496.30 g/mol
• Exact Mass: 495.98
• IUPAC Name: N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide
• SMILES: O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1ccc(I)cc1
• InChI: InChI=1S/C19H14FIN2O3S/c20-15-4-2-1-3-13(15)11-16-18(25)23(19(26)27-16)10-9-22-17(24)12-5-7-14(21)8-6-12/h1-8,11H,9-10H2,(H,22,24)/b16-11-
• InChIKey: APDNKRWHEDFATP-WJDWOHSUSA-N
• XLogP: 3.90
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.30
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide?

The IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide (CID 29176375) is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide.

What is the SMILES notation for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide?

The canonical SMILES for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide is O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1ccc(I)cc1.

What is the InChIKey of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide?

The InChIKey is APDNKRWHEDFATP-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H14FIN2O3S/c20-15-4-2-1-3-13(15)11-16-18(25)23(19(26)27-16)10-9-22-17(24)12-5-7-14(21)8-6-12/h1-8,11H,9-10H2,(H,22,24)/b16-11-.

What are the key properties of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide?

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide has a molecular weight of 496.30 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide is sourced from PubChem (CID 29176375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).