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

C30H23ClN2O4S — CID 126281754

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

2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126281754) has the molecular formula C30H23ClN2O4S and a molecular weight of 543.04 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126281754
• Molecular Formula: C30H23ClN2O4S
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.11
• IUPAC Name: 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)C2=O)c1
• InChI: InChI=1S/C30H23ClN2O4S/c1-19-5-4-7-23(15-19)32-28(34)17-33-29(35)27(38-30(33)36)16-25-24-8-3-2-6-21(24)11-14-26(25)37-18-20-9-12-22(31)13-10-20/h2-16H,17-18H2,1H3,(H,32,34)/b27-16+
• InChIKey: WBNZHTBRNBSLGW-JVWAILMASA-N
• XLogP: 7.06
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (CID 126281754) is 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)C2=O)c1.

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

The InChIKey is WBNZHTBRNBSLGW-JVWAILMASA-N. The full InChI is InChI=1S/C30H23ClN2O4S/c1-19-5-4-7-23(15-19)32-28(34)17-33-29(35)27(38-30(33)36)16-25-24-8-3-2-6-21(24)11-14-26(25)37-18-20-9-12-22(31)13-10-20/h2-16H,17-18H2,1H3,(H,32,34)/b27-16+.

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

2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 543.04 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126281754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).