ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C22H28BrNO4S2 — CID 19196220

About ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19196220) has the molecular formula C22H28BrNO4S2 and a molecular weight of 514.51 g/mol. Its IUPAC name is ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 19196220
• Molecular Formula: C22H28BrNO4S2
• Molecular Weight: 514.51 g/mol
• Exact Mass: 513.06
• IUPAC Name: ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: CCCCOc1ccc(Br)cc1/C=C1/SC(=S)N(CCCCCC(=O)OCC)C1=O
• InChI: InChI=1S/C22H28BrNO4S2/c1-3-5-13-28-18-11-10-17(23)14-16(18)15-19-21(26)24(22(29)30-19)12-8-6-7-9-20(25)27-4-2/h10-11,14-15H,3-9,12-13H2,1-2H3/b19-15+
• InChIKey: SOWLHDUIRUKJQG-XDJHFCHBSA-N
• XLogP: 5.95
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
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 ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19196220) is ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

What is the SMILES notation for ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The canonical SMILES for ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CCCCOc1ccc(Br)cc1/C=C1/SC(=S)N(CCCCCC(=O)OCC)C1=O.

What is the InChIKey of ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The InChIKey is SOWLHDUIRUKJQG-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H28BrNO4S2/c1-3-5-13-28-18-11-10-17(23)14-16(18)15-19-21(26)24(22(29)30-19)12-8-6-7-9-20(25)27-4-2/h10-11,14-15H,3-9,12-13H2,1-2H3/b19-15+.

What are the key properties of ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 514.51 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19196220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).