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

C21H27NO5S2 — CID 19195789

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

6-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 19195789) has the molecular formula C21H27NO5S2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 6-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 19195789
• Molecular Formula: C21H27NO5S2
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.13
• IUPAC Name: 6-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCOc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OC(C)C
• InChI: InChI=1S/C21H27NO5S2/c1-4-26-17-12-15(9-10-16(17)27-14(2)3)13-18-20(25)22(21(28)29-18)11-7-5-6-8-19(23)24/h9-10,12-14H,4-8,11H2,1-3H3,(H,23,24)/b18-13-
• InChIKey: LXTWQSJBFVOGBD-AQTBWJFISA-N
• XLogP: 4.72
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	4.72
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-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 19195789) is 6-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCOc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OC(C)C.

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

The InChIKey is LXTWQSJBFVOGBD-AQTBWJFISA-N. The full InChI is InChI=1S/C21H27NO5S2/c1-4-26-17-12-15(9-10-16(17)27-14(2)3)13-18-20(25)22(21(28)29-18)11-7-5-6-8-19(23)24/h9-10,12-14H,4-8,11H2,1-3H3,(H,23,24)/b18-13-.

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

6-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 437.58 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 19195789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).