3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C20H24BrNO5S2 — CID 19198486

About 3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 19198486) has the molecular formula C20H24BrNO5S2 and a molecular weight of 502.45 g/mol. Its IUPAC name is 3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 19198486
• Molecular Formula: C20H24BrNO5S2
• Molecular Weight: 502.45 g/mol
• Exact Mass: 501.03
• IUPAC Name: 3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(Br)c1OCCC(C)C
• InChI: InChI=1S/C20H24BrNO5S2/c1-4-26-15-10-13(9-14(21)18(15)27-8-6-12(2)3)11-16-19(25)22(20(28)29-16)7-5-17(23)24/h9-12H,4-8H2,1-3H3,(H,23,24)/b16-11+
• InChIKey: YKHDQFWOHSAVOV-LFIBNONCSA-N
• XLogP: 4.95
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 19198486) is 3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(Br)c1OCCC(C)C.

What is the InChIKey of 3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is YKHDQFWOHSAVOV-LFIBNONCSA-N. The full InChI is InChI=1S/C20H24BrNO5S2/c1-4-26-15-10-13(9-14(21)18(15)27-8-6-12(2)3)11-16-19(25)22(20(28)29-16)7-5-17(23)24/h9-12H,4-8H2,1-3H3,(H,23,24)/b16-11+.

What are the key properties of 3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 502.45 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 19198486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).