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

C16H11ClFNO3S — CID 5079096

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

3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 5079096) has the molecular formula C16H11ClFNO3S and a molecular weight of 351.79 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 5079096
• Molecular Formula: C16H11ClFNO3S
• Molecular Weight: 351.79 g/mol
• Exact Mass: 351.01
• IUPAC Name: 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(C=C2SC(=O)N(Cc3c(F)cccc3Cl)C2=O)o1
• InChI: InChI=1S/C16H11ClFNO3S/c1-9-5-6-10(22-9)7-14-15(20)19(16(21)23-14)8-11-12(17)3-2-4-13(11)18/h2-7H,8H2,1H3
• InChIKey: IJCVDMGFJWMKTR-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 50.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.79
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 5079096) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(C=C2SC(=O)N(Cc3c(F)cccc3Cl)C2=O)o1.

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

The InChIKey is IJCVDMGFJWMKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO3S/c1-9-5-6-10(22-9)7-14-15(20)19(16(21)23-14)8-11-12(17)3-2-4-13(11)18/h2-7H,8H2,1H3.

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

3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 351.79 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5079096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).