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

C30H23BrN2O5S — CID 126339562

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

N-(2-bromophenyl)-2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126339562) has the molecular formula C30H23BrN2O5S and a molecular weight of 603.49 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126339562
• Molecular Formula: C30H23BrN2O5S
• Molecular Weight: 603.49 g/mol
• Exact Mass: 602.05
• IUPAC Name: N-(2-bromophenyl)-2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H23BrN2O5S/c1-37-26-15-19(13-14-25(26)38-18-21-9-6-8-20-7-2-3-10-22(20)21)16-27-29(35)33(30(36)39-27)17-28(34)32-24-12-5-4-11-23(24)31/h2-16H,17-18H2,1H3,(H,32,34)/b27-16+
• InChIKey: SIKQSYWFTCTHPG-JVWAILMASA-N
• XLogP: 6.86
• 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	603.49
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-(2-bromophenyl)-2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126339562) is N-(2-bromophenyl)-2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-bromophenyl)-2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCc1cccc2ccccc12.

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

The InChIKey is SIKQSYWFTCTHPG-JVWAILMASA-N. The full InChI is InChI=1S/C30H23BrN2O5S/c1-37-26-15-19(13-14-25(26)38-18-21-9-6-8-20-7-2-3-10-22(20)21)16-27-29(35)33(30(36)39-27)17-28(34)32-24-12-5-4-11-23(24)31/h2-16H,17-18H2,1H3,(H,32,34)/b27-16+.

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

N-(2-bromophenyl)-2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 603.49 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126339562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).