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

C27H23N3O7S — CID 126107082

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126107082) has the molecular formula C27H23N3O7S and a molecular weight of 533.56 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126107082
• Molecular Formula: C27H23N3O7S
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.13
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)C2=O)cc1
• InChI: InChI=1S/C27H23N3O7S/c1-2-36-22-12-8-20(9-13-22)28-25(31)16-29-26(32)24(38-27(29)33)15-18-6-10-23(11-7-18)37-17-19-4-3-5-21(14-19)30(34)35/h3-15H,2,16-17H2,1H3,(H,28,31)/b24-15+
• InChIKey: RXWQDJJYQWQWKY-BUVRLJJBSA-N
• XLogP: 5.25
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	5.25
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-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126107082) is N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)C2=O)cc1.

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

The InChIKey is RXWQDJJYQWQWKY-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H23N3O7S/c1-2-36-22-12-8-20(9-13-22)28-25(31)16-29-26(32)24(38-27(29)33)15-18-6-10-23(11-7-18)37-17-19-4-3-5-21(14-19)30(34)35/h3-15H,2,16-17H2,1H3,(H,28,31)/b24-15+.

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 533.56 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126107082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).