2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C21H26BrNO6S — CID 126216540

About 2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126216540) has the molecular formula C21H26BrNO6S and a molecular weight of 500.41 g/mol. Its IUPAC name is 2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126216540
• Molecular Formula: C21H26BrNO6S
• Molecular Weight: 500.41 g/mol
• Exact Mass: 499.07
• IUPAC Name: 2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OCC
• InChI: InChI=1S/C21H26BrNO6S/c1-5-7-28-19-15(22)8-14(9-16(19)27-6-2)10-17-20(25)23(21(26)30-17)11-18(24)29-12-13(3)4/h8-10,13H,5-7,11-12H2,1-4H3/b17-10-
• InChIKey: KCLBITJLKJOVBF-YVLHZVERSA-N
• XLogP: 4.87
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	4.87
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 2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of 2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126216540) is 2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for 2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for 2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OCC.

What is the InChIKey of 2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is KCLBITJLKJOVBF-YVLHZVERSA-N. The full InChI is InChI=1S/C21H26BrNO6S/c1-5-7-28-19-15(22)8-14(9-16(19)27-6-2)10-17-20(25)23(21(26)30-17)11-18(24)29-12-13(3)4/h8-10,13H,5-7,11-12H2,1-4H3/b17-10-.

What are the key properties of 2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 500.41 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126216540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).