5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

C20H14N4O4S2 — CID 4710096

About 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (PubChem CID 4710096) has the molecular formula C20H14N4O4S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• PubChem CID: 4710096
• Molecular Formula: C20H14N4O4S2
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.05
• IUPAC Name: 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=Nc1nccs1
• InChI: InChI=1S/C20H14N4O4S2/c1-2-10-23-18(25)17(30-20(23)22-19-21-9-11-29-19)12-13-7-8-16(28-13)14-5-3-4-6-15(14)24(26)27/h2-9,11-12H,1,10H2
• InChIKey: XUVBPNFVMVPVDO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 101.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (CID 4710096) is 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=Nc1nccs1.

What is the InChIKey of 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The InChIKey is XUVBPNFVMVPVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S2/c1-2-10-23-18(25)17(30-20(23)22-19-21-9-11-29-19)12-13-7-8-16(28-13)14-5-3-4-6-15(14)24(26)27/h2-9,11-12H,1,10H2.

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

5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 438.49 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4710096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).