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

C31H26N2O5S — CID 126252497

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

N-(4-methoxyphenyl)-2-[(5E)-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126252497) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(5E)-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[(5E)-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126252497
• Molecular Formula: C31H26N2O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.16
• IUPAC Name: N-(4-methoxyphenyl)-2-[(5E)-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OCc4ccc(C)cc4)ccc4ccccc34)C2=O)cc1
• InChI: InChI=1S/C31H26N2O5S/c1-20-7-9-21(10-8-20)19-38-27-16-11-22-5-3-4-6-25(22)26(27)17-28-30(35)33(31(36)39-28)18-29(34)32-23-12-14-24(37-2)15-13-23/h3-17H,18-19H2,1-2H3,(H,32,34)/b28-17+
• InChIKey: AXLJMINZHNYPIY-OGLMXYFKSA-N
• XLogP: 6.41
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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-methoxyphenyl)-2-[(5E)-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[(5E)-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126252497) is N-(4-methoxyphenyl)-2-[(5E)-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-methoxyphenyl)-2-[(5E)-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OCc4ccc(C)cc4)ccc4ccccc34)C2=O)cc1.

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

The InChIKey is AXLJMINZHNYPIY-OGLMXYFKSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-20-7-9-21(10-8-20)19-38-27-16-11-22-5-3-4-6-25(22)26(27)17-28-30(35)33(31(36)39-28)18-29(34)32-23-12-14-24(37-2)15-13-23/h3-17H,18-19H2,1-2H3,(H,32,34)/b28-17+.

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

N-(4-methoxyphenyl)-2-[(5E)-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 538.63 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[(5E)-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126252497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).