N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C28H25N3O7S — CID 126177077

About N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126177077) has the molecular formula C28H25N3O7S and a molecular weight of 547.59 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126177077
• Molecular Formula: C28H25N3O7S
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.14
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H25N3O7S/c1-17-6-4-7-18(2)26(17)29-25(32)15-30-27(33)24(39-28(30)34)14-19-10-11-22(23(13-19)37-3)38-16-20-8-5-9-21(12-20)31(35)36/h4-14H,15-16H2,1-3H3,(H,29,32)/b24-14+
• InChIKey: XTLUJUWKERGDGW-ZVHZXABRSA-N
• XLogP: 5.47
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126177077) is N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is XTLUJUWKERGDGW-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H25N3O7S/c1-17-6-4-7-18(2)26(17)29-25(32)15-30-27(33)24(39-28(30)34)14-19-10-11-22(23(13-19)37-3)38-16-20-8-5-9-21(12-20)31(35)36/h4-14H,15-16H2,1-3H3,(H,29,32)/b24-14+.

What are the key properties of N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 547.59 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126177077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).