N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C31H26N2O4S — CID 126187408

About N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126187408) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126187408
• Molecular Formula: C31H26N2O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.16
• IUPAC Name: N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc4ccccc4c3)C2=O)cc1
• InChI: InChI=1S/C31H26N2O4S/c1-2-21-12-15-26(16-13-21)32-29(34)19-33-30(35)28(38-31(33)36)18-25-9-5-6-10-27(25)37-20-22-11-14-23-7-3-4-8-24(23)17-22/h3-18H,2,19-20H2,1H3,(H,32,34)/b28-18-
• InChIKey: XROCXEBQHKJSLL-VEILYXNESA-N
• XLogP: 6.66
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126187408) is N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc4ccccc4c3)C2=O)cc1.

What is the InChIKey of N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is XROCXEBQHKJSLL-VEILYXNESA-N. The full InChI is InChI=1S/C31H26N2O4S/c1-2-21-12-15-26(16-13-21)32-29(34)19-33-30(35)28(38-31(33)36)18-25-9-5-6-10-27(25)37-20-22-11-14-23-7-3-4-8-24(23)17-22/h3-18H,2,19-20H2,1H3,(H,32,34)/b28-18-.

What are the key properties of N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 522.63 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126187408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).