N-(2-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H24BrN3O7S — CID 126336423

About N-(2-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126336423) has the molecular formula C25H24BrN3O7S and a molecular weight of 590.45 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126336423
• Molecular Formula: C25H24BrN3O7S
• Molecular Weight: 590.45 g/mol
• Exact Mass: 589.05
• IUPAC Name: N-(2-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C25H24BrN3O7S/c1-34-20-12-16(6-7-19(20)36-15-23(31)28-8-10-35-11-9-28)13-21-24(32)29(25(33)37-21)14-22(30)27-18-5-3-2-4-17(18)26/h2-7,12-13H,8-11,14-15H2,1H3,(H,27,30)/b21-13-
• InChIKey: KLKMYBSXOOIKQP-BKUYFWCQSA-N
• XLogP: 3.37
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.45
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126336423) is N-(2-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCC(=O)N1CCOCC1.

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

The InChIKey is KLKMYBSXOOIKQP-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H24BrN3O7S/c1-34-20-12-16(6-7-19(20)36-15-23(31)28-8-10-35-11-9-28)13-21-24(32)29(25(33)37-21)14-22(30)27-18-5-3-2-4-17(18)26/h2-7,12-13H,8-11,14-15H2,1H3,(H,27,30)/b21-13-.

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

N-(2-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 590.45 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126336423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).