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

C22H28BrNO5S2 — CID 19195760

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

6-[(5Z)-5-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 19195760) has the molecular formula C22H28BrNO5S2 and a molecular weight of 530.51 g/mol. Its IUPAC name is 6-[(5Z)-5-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 19195760
• Molecular Formula: C22H28BrNO5S2
• Molecular Weight: 530.51 g/mol
• Exact Mass: 529.06
• IUPAC Name: 6-[(5Z)-5-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCCCOc1c(Br)cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1OCC
• InChI: InChI=1S/C22H28BrNO5S2/c1-3-5-11-29-20-16(23)12-15(13-17(20)28-4-2)14-18-21(27)24(22(30)31-18)10-8-6-7-9-19(25)26/h12-14H,3-11H2,1-2H3,(H,25,26)/b18-14-
• InChIKey: POFFGECNFHFTNL-JXAWBTAJSA-N
• XLogP: 5.87
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	5.87
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-4-butoxy-5-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 19195760) is 6-[(5Z)-5-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[(5Z)-5-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCCCOc1c(Br)cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1OCC.

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

The InChIKey is POFFGECNFHFTNL-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H28BrNO5S2/c1-3-5-11-29-20-16(23)12-15(13-17(20)28-4-2)14-18-21(27)24(22(30)31-18)10-8-6-7-9-19(25)26/h12-14H,3-11H2,1-2H3,(H,25,26)/b18-14-.

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

6-[(5Z)-5-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 530.51 g/mol, XLogP of 5.87, 13 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-4-butoxy-5-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 19195760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).