4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one

C20H12FN3O4S — CID 135413266

About 4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one

4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one (PubChem CID 135413266) has the molecular formula C20H12FN3O4S and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one
• PubChem CID: 135413266
• Molecular Formula: C20H12FN3O4S
• Molecular Weight: 409.40 g/mol
• Exact Mass: 409.05
• IUPAC Name: 4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one
• SMILES: O=C1N/C(=N\c2ccc(F)cc2)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
• InChI: InChI=1S/C20H12FN3O4S/c21-12-5-7-13(8-6-12)22-19-18(29-20(25)23-19)11-14-9-10-17(28-14)15-3-1-2-4-16(15)24(26)27/h1-11H,(H,22,23,25)
• InChIKey: WCUDLPILDIGRPW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.40
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one?

The IUPAC name of 4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one (CID 135413266) is 4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one.

What is the SMILES notation for 4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one?

The canonical SMILES for 4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one is O=C1N/C(=N\c2ccc(F)cc2)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)S1.

What is the InChIKey of 4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one?

The InChIKey is WCUDLPILDIGRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O4S/c21-12-5-7-13(8-6-12)22-19-18(29-20(25)23-19)11-14-9-10-17(28-14)15-3-1-2-4-16(15)24(26)27/h1-11H,(H,22,23,25).

What are the key properties of 4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one?

4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one has a molecular weight of 409.40 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one is sourced from PubChem (CID 135413266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).