2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

C16H14BrNO7S2 — CID 71833734

About 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (PubChem CID 71833734) has the molecular formula C16H14BrNO7S2 and a molecular weight of 476.33 g/mol. Its IUPAC name is 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
• PubChem CID: 71833734
• Molecular Formula: C16H14BrNO7S2
• Molecular Weight: 476.33 g/mol
• Exact Mass: 474.94
• IUPAC Name: 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
• SMILES: COc1cc(C=C2SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)c(Br)cc1O
• InChI: InChI=1S/C16H14BrNO7S2/c1-25-11-4-7(8(17)6-10(11)19)5-12-14(22)18(16(26)27-12)9(15(23)24)2-3-13(20)21/h4-6,9,19H,2-3H2,1H3,(H,20,21)(H,23,24)
• InChIKey: YSAKWUUHNNPDOL-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 124.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.33
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

The IUPAC name of 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (CID 71833734) is 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

What is the SMILES notation for 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

The canonical SMILES for 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is COc1cc(C=C2SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)c(Br)cc1O.

What is the InChIKey of 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

The InChIKey is YSAKWUUHNNPDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO7S2/c1-25-11-4-7(8(17)6-10(11)19)5-12-14(22)18(16(26)27-12)9(15(23)24)2-3-13(20)21/h4-6,9,19H,2-3H2,1H3,(H,20,21)(H,23,24).

What are the key properties of 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid has a molecular weight of 476.33 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is sourced from PubChem (CID 71833734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).