2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

C31H22N4O6S — CID 4919185

About 2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 4919185) has the molecular formula C31H22N4O6S and a molecular weight of 578.61 g/mol. Its IUPAC name is 2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 4919185
• Molecular Formula: C31H22N4O6S
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.13
• IUPAC Name: 2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: CCOc1ccc(NC(=O)C(C#N)=c2sc(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2-c2ccccc2)cc1
• InChI: InChI=1S/C31H22N4O6S/c1-2-40-24-14-10-21(11-15-24)33-29(36)26(19-32)31-34(22-6-4-3-5-7-22)30(37)28(42-31)18-25-16-17-27(41-25)20-8-12-23(13-9-20)35(38)39/h3-18H,2H2,1H3,(H,33,36)
• InChIKey: CBOBQZCQKQRBTK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 140.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of 2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (CID 4919185) is 2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for 2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for 2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is CCOc1ccc(NC(=O)C(C#N)=c2sc(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2-c2ccccc2)cc1.

What is the InChIKey of 2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is CBOBQZCQKQRBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O6S/c1-2-40-24-14-10-21(11-15-24)33-29(36)26(19-32)31-34(22-6-4-3-5-7-22)30(37)28(42-31)18-25-16-17-27(41-25)20-8-12-23(13-9-20)35(38)39/h3-18H,2H2,1H3,(H,33,36).

What are the key properties of 2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 578.61 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 4919185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).