N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H18ClN3O6S — CID 126256285

About N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126256285) has the molecular formula C25H18ClN3O6S and a molecular weight of 523.95 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126256285
• Molecular Formula: C25H18ClN3O6S
• Molecular Weight: 523.95 g/mol
• Exact Mass: 523.06
• IUPAC Name: N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C1=O)Nc1ccccc1Cl
• InChI: InChI=1S/C25H18ClN3O6S/c26-18-8-4-5-9-19(18)27-23(30)14-28-24(31)22(36-25(28)32)13-17-10-11-21(20(12-17)29(33)34)35-15-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,27,30)/b22-13+
• InChIKey: PQCXMYLKRAFACG-LPYMAVHISA-N
• XLogP: 5.50
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.95
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126256285) is N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C1=O)Nc1ccccc1Cl.

What is the InChIKey of N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is PQCXMYLKRAFACG-LPYMAVHISA-N. The full InChI is InChI=1S/C25H18ClN3O6S/c26-18-8-4-5-9-19(18)27-23(30)14-28-24(31)22(36-25(28)32)13-17-10-11-21(20(12-17)29(33)34)35-15-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,27,30)/b22-13+.

What are the key properties of N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 523.95 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126256285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).