2-[(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide

C25H15BrCl4N2O4S — CID 126240850

About 2-[(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide

2-[(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 126240850) has the molecular formula C25H15BrCl4N2O4S and a molecular weight of 661.19 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126240850
• Molecular Formula: C25H15BrCl4N2O4S
• Molecular Weight: 661.19 g/mol
• Exact Mass: 657.87
• IUPAC Name: 2-[(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O)Nc1ccccc1Cl
• InChI: InChI=1S/C25H15BrCl4N2O4S/c26-15-7-14(9-19(30)23(15)36-12-13-5-6-16(27)18(29)8-13)10-21-24(34)32(25(35)37-21)11-22(33)31-20-4-2-1-3-17(20)28/h1-10H,11-12H2,(H,31,33)/b21-10+
• InChIKey: OPKVTLHYSIWPFT-UFFVCSGVSA-N
• XLogP: 8.32
• 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	661.19
LogP ≤ 5	8.32
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-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (CID 126240850) is 2-[(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O)Nc1ccccc1Cl.

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

The InChIKey is OPKVTLHYSIWPFT-UFFVCSGVSA-N. The full InChI is InChI=1S/C25H15BrCl4N2O4S/c26-15-7-14(9-19(30)23(15)36-12-13-5-6-16(27)18(29)8-13)10-21-24(34)32(25(35)37-21)11-22(33)31-20-4-2-1-3-17(20)28/h1-10H,11-12H2,(H,31,33)/b21-10+.

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

2-[(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 661.19 g/mol, XLogP of 8.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126240850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).