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

C25H15ClN4O4S — CID 3831179

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

N-(4-chlorophenyl)-2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 3831179) has the molecular formula C25H15ClN4O4S and a molecular weight of 502.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 3831179
• Molecular Formula: C25H15ClN4O4S
• Molecular Weight: 502.94 g/mol
• Exact Mass: 502.05
• IUPAC Name: N-(4-chlorophenyl)-2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: N#CC(C(=O)Nc1ccc(Cl)cc1)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C25H15ClN4O4S/c26-17-9-11-18(12-10-17)28-23(31)21(15-27)25-29(19-6-2-1-3-7-19)24(32)22(35-25)14-16-5-4-8-20(13-16)30(33)34/h1-14H,(H,28,31)
• InChIKey: UBEXNFITUOPXJV-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 118.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.94
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-(4-chlorophenyl)-2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (CID 3831179) is N-(4-chlorophenyl)-2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is N#CC(C(=O)Nc1ccc(Cl)cc1)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1.

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

The InChIKey is UBEXNFITUOPXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN4O4S/c26-17-9-11-18(12-10-17)28-23(31)21(15-27)25-29(19-6-2-1-3-7-19)24(32)22(35-25)14-16-5-4-8-20(13-16)30(33)34/h1-14H,(H,28,31).

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

N-(4-chlorophenyl)-2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 502.94 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 3831179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).