6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C21H26BrNO5S2 — CID 19195759

About 6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 19195759) has the molecular formula C21H26BrNO5S2 and a molecular weight of 516.48 g/mol. Its IUPAC name is 6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 19195759
• Molecular Formula: C21H26BrNO5S2
• Molecular Weight: 516.48 g/mol
• Exact Mass: 515.04
• IUPAC Name: 6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCCOc1c(Br)cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1OCC
• InChI: InChI=1S/C21H26BrNO5S2/c1-3-10-28-19-15(22)11-14(12-16(19)27-4-2)13-17-20(26)23(21(29)30-17)9-7-5-6-8-18(24)25/h11-13H,3-10H2,1-2H3,(H,24,25)/b17-13-
• InChIKey: CJKIAFZANIVECR-LGMDPLHJSA-N
• XLogP: 5.48
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	5.48
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': 'Aliphatic_long_chain', '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 6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 19195759) is 6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCCOc1c(Br)cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1OCC.

What is the InChIKey of 6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is CJKIAFZANIVECR-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H26BrNO5S2/c1-3-10-28-19-15(22)11-14(12-16(19)27-4-2)13-17-20(26)23(21(29)30-17)9-7-5-6-8-18(24)25/h11-13H,3-10H2,1-2H3,(H,24,25)/b17-13-.

What are the key properties of 6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 516.48 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 19195759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).