2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

C33H29BrN2O6S — CID 126115507

About 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 126115507) has the molecular formula C33H29BrN2O6S and a molecular weight of 661.57 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 126115507
• Molecular Formula: C33H29BrN2O6S
• Molecular Weight: 661.57 g/mol
• Exact Mass: 660.09
• IUPAC Name: 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc5ccccc5c4)c(OCC)c3)C2=O)cc1
• InChI: InChI=1S/C33H29BrN2O6S/c1-3-40-26-13-11-25(12-14-26)35-30(37)19-36-32(38)29(43-33(36)39)18-22-16-27(34)31(28(17-22)41-4-2)42-20-21-9-10-23-7-5-6-8-24(23)15-21/h5-18H,3-4,19-20H2,1-2H3,(H,35,37)/b29-18+
• InChIKey: ZFEBFUNSLBVASQ-RDRPBHBLSA-N
• XLogP: 7.65
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.57
LogP ≤ 5	7.65
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 126115507) is 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc5ccccc5c4)c(OCC)c3)C2=O)cc1.

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

The InChIKey is ZFEBFUNSLBVASQ-RDRPBHBLSA-N. The full InChI is InChI=1S/C33H29BrN2O6S/c1-3-40-26-13-11-25(12-14-26)35-30(37)19-36-32(38)29(43-33(36)39)18-22-16-27(34)31(28(17-22)41-4-2)42-20-21-9-10-23-7-5-6-8-24(23)15-21/h5-18H,3-4,19-20H2,1-2H3,(H,35,37)/b29-18+.

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

2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 661.57 g/mol, XLogP of 7.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 126115507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).