4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C26H20N4O4S3 — CID 4709914

About 4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 4709914) has the molecular formula C26H20N4O4S3 and a molecular weight of 548.67 g/mol. Its IUPAC name is 4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 4709914
• Molecular Formula: C26H20N4O4S3
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.06
• IUPAC Name: 4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: C=CCN1C(=O)C(=Cc2ccc(-c3ccccc3)o2)S/C1=N\c1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C26H20N4O4S3/c1-2-15-30-24(31)23(17-20-10-13-22(34-20)18-6-4-3-5-7-18)36-26(30)28-19-8-11-21(12-9-19)37(32,33)29-25-27-14-16-35-25/h2-14,16-17H,1,15H2,(H,27,29)/b23-17?,28-26-
• InChIKey: VPAXYTVIICAEII-SYXCWMFOSA-N
• XLogP: 5.99
• TPSA: 104.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 4709914) is 4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C=CCN1C(=O)C(=Cc2ccc(-c3ccccc3)o2)S/C1=N\c1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is VPAXYTVIICAEII-SYXCWMFOSA-N. The full InChI is InChI=1S/C26H20N4O4S3/c1-2-15-30-24(31)23(17-20-10-13-22(34-20)18-6-4-3-5-7-18)36-26(30)28-19-8-11-21(12-9-19)37(32,33)29-25-27-14-16-35-25/h2-14,16-17H,1,15H2,(H,27,29)/b23-17?,28-26-.

What are the key properties of 4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 548.67 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 4709914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).