butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C24H22BrCl2NO6S — CID 126202483

About butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126202483) has the molecular formula C24H22BrCl2NO6S and a molecular weight of 603.32 g/mol. Its IUPAC name is butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126202483
• Molecular Formula: C24H22BrCl2NO6S
• Molecular Weight: 603.32 g/mol
• Exact Mass: 600.97
• IUPAC Name: butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O
• InChI: InChI=1S/C24H22BrCl2NO6S/c1-3-4-7-33-21(29)12-28-23(30)20(35-24(28)31)10-14-8-17(25)22(19(9-14)32-2)34-13-15-5-6-16(26)11-18(15)27/h5-6,8-11H,3-4,7,12-13H2,1-2H3/b20-10+
• InChIKey: UXSQGKNQUMVTJU-KEBDBYFISA-N
• XLogP: 6.72
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.32
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126202483) is butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O.

What is the InChIKey of butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is UXSQGKNQUMVTJU-KEBDBYFISA-N. The full InChI is InChI=1S/C24H22BrCl2NO6S/c1-3-4-7-33-21(29)12-28-23(30)20(35-24(28)31)10-14-8-17(25)22(19(9-14)32-2)34-13-15-5-6-16(26)11-18(15)27/h5-6,8-11H,3-4,7,12-13H2,1-2H3/b20-10+.

What are the key properties of butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 603.32 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126202483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).