methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C14H11BrINO5S — CID 126079890

About methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126079890) has the molecular formula C14H11BrINO5S and a molecular weight of 512.12 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126079890
• Molecular Formula: C14H11BrINO5S
• Molecular Weight: 512.12 g/mol
• Exact Mass: 510.86
• IUPAC Name: methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O
• InChI: InChI=1S/C14H11BrINO5S/c1-6(13(20)22-2)17-12(19)10(23-14(17)21)5-7-3-8(15)11(18)9(16)4-7/h3-6,18H,1-2H3/b10-5+/t6-/m1/s1
• InChIKey: VRPCTAJMNJBCJN-XREMMQICSA-N
• XLogP: 3.36
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.12
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126079890) is methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O.

What is the InChIKey of methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is VRPCTAJMNJBCJN-XREMMQICSA-N. The full InChI is InChI=1S/C14H11BrINO5S/c1-6(13(20)22-2)17-12(19)10(23-14(17)21)5-7-3-8(15)11(18)9(16)4-7/h3-6,18H,1-2H3/b10-5+/t6-/m1/s1.

What are the key properties of methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 512.12 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126079890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).