(5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C14H7ClN2O5S — CID 126219752

About (5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126219752) has the molecular formula C14H7ClN2O5S and a molecular weight of 350.74 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126219752
• Molecular Formula: C14H7ClN2O5S
• Molecular Weight: 350.74 g/mol
• Exact Mass: 349.98
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc([N+](=O)[O-])o2)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C14H7ClN2O5S/c15-8-2-1-3-9(6-8)16-13(18)11(23-14(16)19)7-10-4-5-12(22-10)17(20)21/h1-7H/b11-7+
• InChIKey: SBNLNLLPKOSQEU-YRNVUSSQSA-N
• XLogP: 4.08
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.74
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126219752) is (5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc([N+](=O)[O-])o2)C(=O)N1c1cccc(Cl)c1.

What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is SBNLNLLPKOSQEU-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H7ClN2O5S/c15-8-2-1-3-9(6-8)16-13(18)11(23-14(16)19)7-10-4-5-12(22-10)17(20)21/h1-7H/b11-7+.

What are the key properties of (5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 350.74 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126219752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).