N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C26H20ClN3O6S — CID 126280694

About N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126280694) has the molecular formula C26H20ClN3O6S and a molecular weight of 537.98 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126280694
• Molecular Formula: C26H20ClN3O6S
• Molecular Weight: 537.98 g/mol
• Exact Mass: 537.08
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O
• InChI: InChI=1S/C26H20ClN3O6S/c1-16-2-7-19(27)13-22(16)28-24(31)14-29-25(32)23(37-26(29)33)12-17-5-10-21(11-6-17)36-15-18-3-8-20(9-4-18)30(34)35/h2-13H,14-15H2,1H3,(H,28,31)/b23-12+
• InChIKey: PDZWHSZBBBUAHO-FSJBWODESA-N
• XLogP: 5.81
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.98
LogP ≤ 5	5.81
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-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126280694) is N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O.

What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is PDZWHSZBBBUAHO-FSJBWODESA-N. The full InChI is InChI=1S/C26H20ClN3O6S/c1-16-2-7-19(27)13-22(16)28-24(31)14-29-25(32)23(37-26(29)33)12-17-5-10-21(11-6-17)36-15-18-3-8-20(9-4-18)30(34)35/h2-13H,14-15H2,1H3,(H,28,31)/b23-12+.

What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 537.98 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126280694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).