3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H9ClFI2NO3S — CID 4051444

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4051444) has the molecular formula C17H9ClFI2NO3S and a molecular weight of 615.59 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4051444
• Molecular Formula: C17H9ClFI2NO3S
• Molecular Weight: 615.59 g/mol
• Exact Mass: 614.81
• IUPAC Name: 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2cc(I)c(O)c(I)c2)C(=O)N1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H9ClFI2NO3S/c18-10-2-1-3-11(19)9(10)7-22-16(24)14(26-17(22)25)6-8-4-12(20)15(23)13(21)5-8/h1-6,23H,7H2
• InChIKey: XWMXRZUWUMBVOC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 4051444) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2cc(I)c(O)c(I)c2)C(=O)N1Cc1c(F)cccc1Cl.

What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is XWMXRZUWUMBVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClFI2NO3S/c18-10-2-1-3-11(19)9(10)7-22-16(24)14(26-17(22)25)6-8-4-12(20)15(23)13(21)5-8/h1-6,23H,7H2.

What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 615.59 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4051444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).