ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate

C26H26N2O6S2 — CID 4759340

About ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate

ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate (PubChem CID 4759340) has the molecular formula C26H26N2O6S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
• PubChem CID: 4759340
• Molecular Formula: C26H26N2O6S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.12
• IUPAC Name: ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S)cc1
• InChI: InChI=1S/C26H26N2O6S2/c1-2-32-25(31)18-8-10-19(11-9-18)27-23(29)6-4-3-5-13-28-24(30)22(36-26(28)35)15-17-7-12-20-21(14-17)34-16-33-20/h7-12,14-15H,2-6,13,16H2,1H3,(H,27,29)
• InChIKey: QMDGZYDHZZNGMY-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

The IUPAC name of ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate (CID 4759340) is ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate.

What is the SMILES notation for ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

The canonical SMILES for ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S)cc1.

What is the InChIKey of ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

The InChIKey is QMDGZYDHZZNGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S2/c1-2-32-25(31)18-8-10-19(11-9-18)27-23(29)6-4-3-5-13-28-24(30)22(36-26(28)35)15-17-7-12-20-21(14-17)34-16-33-20/h7-12,14-15H,2-6,13,16H2,1H3,(H,27,29).

What are the key properties of ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate has a molecular weight of 526.64 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate is sourced from PubChem (CID 4759340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).