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

C22H17N3O5S — CID 135844530

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

(5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135844530) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is (5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135844530
• Molecular Formula: C22H17N3O5S
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.09
• IUPAC Name: (5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
• InChI: InChI=1S/C22H17N3O5S/c1-2-29-19-9-4-3-8-17(19)23-22-24-21(26)20(31-22)13-16-10-11-18(30-16)14-6-5-7-15(12-14)25(27)28/h3-13H,2H2,1H3,(H,23,24,26)/b20-13+
• InChIKey: YEAHXUKRUHBOFV-DEDYPNTBSA-N
• XLogP: 5.15
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 135844530) is (5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is CCOc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1.

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

The InChIKey is YEAHXUKRUHBOFV-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-2-29-19-9-4-3-8-17(19)23-22-24-21(26)20(31-22)13-16-10-11-18(30-16)14-6-5-7-15(12-14)25(27)28/h3-13H,2H2,1H3,(H,23,24,26)/b20-13+.

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

(5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 435.46 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135844530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).