propyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C25H26BrNO4S2 — CID 19198392

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

propyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198392) has the molecular formula C25H26BrNO4S2 and a molecular weight of 548.52 g/mol. Its IUPAC name is propyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: propyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19198392
• Molecular Formula: C25H26BrNO4S2
• Molecular Weight: 548.52 g/mol
• Exact Mass: 547.05
• IUPAC Name: propyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCCCOc1ccc(Br)cc1/C=C1/SC(=S)N(C(C(=O)OCCC)c2ccccc2)C1=O
• InChI: InChI=1S/C25H26BrNO4S2/c1-3-5-14-30-20-12-11-19(26)15-18(20)16-21-23(28)27(25(32)33-21)22(24(29)31-13-4-2)17-9-7-6-8-10-17/h6-12,15-16,22H,3-5,13-14H2,1-2H3/b21-16+
• InChIKey: PGMXJDGPYUDYBT-LTGZKZEYSA-N
• XLogP: 6.52
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	6.52
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 propyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of propyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198392) is propyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

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

The canonical SMILES for propyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCCOc1ccc(Br)cc1/C=C1/SC(=S)N(C(C(=O)OCCC)c2ccccc2)C1=O.

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

The InChIKey is PGMXJDGPYUDYBT-LTGZKZEYSA-N. The full InChI is InChI=1S/C25H26BrNO4S2/c1-3-5-14-30-20-12-11-19(26)15-18(20)16-21-23(28)27(25(32)33-21)22(24(29)31-13-4-2)17-9-7-6-8-10-17/h6-12,15-16,22H,3-5,13-14H2,1-2H3/b21-16+.

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

propyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 548.52 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).