tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C17H16BrNO6S — CID 4283693

About tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 4283693) has the molecular formula C17H16BrNO6S and a molecular weight of 442.29 g/mol. Its IUPAC name is tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 4283693
• Molecular Formula: C17H16BrNO6S
• Molecular Weight: 442.29 g/mol
• Exact Mass: 440.99
• IUPAC Name: tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1C(=O)SC(=Cc2cc3c(cc2Br)OCO3)C1=O
• InChI: InChI=1S/C17H16BrNO6S/c1-17(2,3)25-14(20)7-19-15(21)13(26-16(19)22)5-9-4-11-12(6-10(9)18)24-8-23-11/h4-6H,7-8H2,1-3H3
• InChIKey: DXTRUYORAWNXRK-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.29
LogP ≤ 5	3.56
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 tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 4283693) is tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)SC(=Cc2cc3c(cc2Br)OCO3)C1=O.

What is the InChIKey of tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is DXTRUYORAWNXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO6S/c1-17(2,3)25-14(20)7-19-15(21)13(26-16(19)22)5-9-4-11-12(6-10(9)18)24-8-23-11/h4-6H,7-8H2,1-3H3.

What are the key properties of tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 442.29 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 4283693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).