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

C31H22N4O5S — CID 4976980

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

2-cyano-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide (PubChem CID 4976980) has the molecular formula C31H22N4O5S and a molecular weight of 562.61 g/mol. Its IUPAC name is 2-cyano-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-cyano-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
• PubChem CID: 4976980
• Molecular Formula: C31H22N4O5S
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.13
• IUPAC Name: 2-cyano-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
• SMILES: CC(NC(=O)C(C#N)=c1sc(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H22N4O5S/c1-20(21-8-4-2-5-9-21)33-29(36)26(19-32)31-34(23-10-6-3-7-11-23)30(37)28(41-31)18-25-16-17-27(40-25)22-12-14-24(15-13-22)35(38)39/h2-18,20H,1H3,(H,33,36)
• InChIKey: AAODQZNUGBMULL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 131.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-cyano-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide (CID 4976980) is 2-cyano-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide.

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

The canonical SMILES for 2-cyano-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide is CC(NC(=O)C(C#N)=c1sc(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1)c1ccccc1.

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

The InChIKey is AAODQZNUGBMULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O5S/c1-20(21-8-4-2-5-9-21)33-29(36)26(19-32)31-34(23-10-6-3-7-11-23)30(37)28(41-31)18-25-16-17-27(40-25)22-12-14-24(15-13-22)35(38)39/h2-18,20H,1H3,(H,33,36).

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

2-cyano-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide has a molecular weight of 562.61 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 4976980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).