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

C32H27IN2O6S — CID 126113035

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126113035) has the molecular formula C32H27IN2O6S and a molecular weight of 694.55 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126113035
• Molecular Formula: C32H27IN2O6S
• Molecular Weight: 694.55 g/mol
• Exact Mass: 694.06
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4ccc5ccccc5c4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C32H27IN2O6S/c1-3-40-25-12-10-24(11-13-25)34-29(36)18-35-31(37)28(42-32(35)38)17-21-15-26(33)30(27(16-21)39-2)41-19-20-8-9-22-6-4-5-7-23(22)14-20/h4-17H,3,18-19H2,1-2H3,(H,34,36)/b28-17+
• InChIKey: STLRZXPRFWLVGU-OGLMXYFKSA-N
• XLogP: 7.11
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.55
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-ethoxyphenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126113035) is N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

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

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

The InChIKey is STLRZXPRFWLVGU-OGLMXYFKSA-N. The full InChI is InChI=1S/C32H27IN2O6S/c1-3-40-25-12-10-24(11-13-25)34-29(36)18-35-31(37)28(42-32(35)38)17-21-15-26(33)30(27(16-21)39-2)41-19-20-8-9-22-6-4-5-7-23(22)14-20/h4-17H,3,18-19H2,1-2H3,(H,34,36)/b28-17+.

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 694.55 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126113035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).