6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C27H31NO4S2 — CID 19195811

About 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 19195811) has the molecular formula C27H31NO4S2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 19195811
• Molecular Formula: C27H31NO4S2
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.17
• IUPAC Name: 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CC(C)(C)c1ccc(COc2ccc(/C=C3/SC(=S)N(CCCCCC(=O)O)C3=O)cc2)cc1
• InChI: InChI=1S/C27H31NO4S2/c1-27(2,3)21-12-8-20(9-13-21)18-32-22-14-10-19(11-15-22)17-23-25(31)28(26(33)34-23)16-6-4-5-7-24(29)30/h8-15,17H,4-7,16,18H2,1-3H3,(H,29,30)/b23-17+
• InChIKey: OMBONDUMOZLMFV-HAVVHWLPSA-N
• XLogP: 6.41
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 19195811) is 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CC(C)(C)c1ccc(COc2ccc(/C=C3/SC(=S)N(CCCCCC(=O)O)C3=O)cc2)cc1.

What is the InChIKey of 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is OMBONDUMOZLMFV-HAVVHWLPSA-N. The full InChI is InChI=1S/C27H31NO4S2/c1-27(2,3)21-12-8-20(9-13-21)18-32-22-14-10-19(11-15-22)17-23-25(31)28(26(33)34-23)16-6-4-5-7-24(29)30/h8-15,17H,4-7,16,18H2,1-3H3,(H,29,30)/b23-17+.

What are the key properties of 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 497.68 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 19195811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).