[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H18BrNO5S — CID 126220979

About [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126220979) has the molecular formula C20H18BrNO5S and a molecular weight of 464.34 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126220979
• Molecular Formula: C20H18BrNO5S
• Molecular Weight: 464.34 g/mol
• Exact Mass: 463.01
• IUPAC Name: [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O
• InChI: InChI=1S/C20H18BrNO5S/c1-3-12(2)26-18(23)11-22-19(24)17(28-20(22)25)10-15-8-9-16(27-15)13-4-6-14(21)7-5-13/h4-10,12H,3,11H2,1-2H3/b17-10+/t12-/m1/s1
• InChIKey: YCBLJMMMQLOEHO-YXHQGMJNSA-N
• XLogP: 5.09
• TPSA: 76.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.34
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126220979) is [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O.

What is the InChIKey of [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is YCBLJMMMQLOEHO-YXHQGMJNSA-N. The full InChI is InChI=1S/C20H18BrNO5S/c1-3-12(2)26-18(23)11-22-19(24)17(28-20(22)25)10-15-8-9-16(27-15)13-4-6-14(21)7-5-13/h4-10,12H,3,11H2,1-2H3/b17-10+/t12-/m1/s1.

What are the key properties of [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 464.34 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126220979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).