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

C24H22BrCl2NO6S — CID 124641999

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

propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124641999) has the molecular formula C24H22BrCl2NO6S and a molecular weight of 603.32 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 124641999
• Molecular Formula: C24H22BrCl2NO6S
• Molecular Weight: 603.32 g/mol
• Exact Mass: 600.97
• IUPAC Name: propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H22BrCl2NO6S/c1-4-32-19-8-14(7-17(25)22(19)33-12-15-5-6-16(26)10-18(15)27)9-20-23(30)28(24(31)35-20)11-21(29)34-13(2)3/h5-10,13H,4,11-12H2,1-3H3/b20-9+
• InChIKey: MBNGHKIGTFYFIQ-AWQFTUOYSA-N
• XLogP: 6.72
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• 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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124641999) is propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl.

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

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

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

propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 603.32 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124641999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).