N-benzyl-2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C26H19FN4O4S — CID 3630461

About N-benzyl-2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

N-benzyl-2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 3630461) has the molecular formula C26H19FN4O4S and a molecular weight of 502.53 g/mol. Its IUPAC name is N-benzyl-2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 3630461
• Molecular Formula: C26H19FN4O4S
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.11
• IUPAC Name: N-benzyl-2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: N#CC(C(=O)NCc1ccccc1)=C1SC(Cc2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C26H19FN4O4S/c27-19-9-11-20(12-10-19)30-25(33)23(14-18-7-4-8-21(13-18)31(34)35)36-26(30)22(15-28)24(32)29-16-17-5-2-1-3-6-17/h1-13,23H,14,16H2,(H,29,32)
• InChIKey: AHRFFCXFZYLDQK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 116.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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 N-benzyl-2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of N-benzyl-2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 3630461) is N-benzyl-2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for N-benzyl-2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is N#CC(C(=O)NCc1ccccc1)=C1SC(Cc2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(F)cc1.

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

The InChIKey is AHRFFCXFZYLDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O4S/c27-19-9-11-20(12-10-19)30-25(33)23(14-18-7-4-8-21(13-18)31(34)35)36-26(30)22(15-28)24(32)29-16-17-5-2-1-3-6-17/h1-13,23H,14,16H2,(H,29,32).

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

N-benzyl-2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 502.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 3630461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).