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

C30H24N2O4S — CID 126173928

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

N-(3-methylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126173928) has the molecular formula C30H24N2O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126173928
• Molecular Formula: C30H24N2O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.15
• IUPAC Name: N-(3-methylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4cccc5ccccc45)c3)C2=O)c1
• InChI: InChI=1S/C30H24N2O4S/c1-20-7-4-12-24(15-20)31-28(33)18-32-29(34)27(37-30(32)35)17-21-8-5-13-25(16-21)36-19-23-11-6-10-22-9-2-3-14-26(22)23/h2-17H,18-19H2,1H3,(H,31,33)/b27-17+
• InChIKey: JLNMWSIIRKPKLI-WPWMEQJKSA-N
• XLogP: 6.40
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	6.40
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-(3-methylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-methylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126173928) is N-(3-methylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-methylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4cccc5ccccc45)c3)C2=O)c1.

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

The InChIKey is JLNMWSIIRKPKLI-WPWMEQJKSA-N. The full InChI is InChI=1S/C30H24N2O4S/c1-20-7-4-12-24(15-20)31-28(33)18-32-29(34)27(37-30(32)35)17-21-8-5-13-25(16-21)36-19-23-11-6-10-22-9-2-3-14-26(22)23/h2-17H,18-19H2,1H3,(H,31,33)/b27-17+.

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

N-(3-methylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 508.60 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126173928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).