6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide

C26H28N2O5S2 — CID 4759415

About 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide

6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide (PubChem CID 4759415) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide.

Molecular Properties

• Compound Name: 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide
• PubChem CID: 4759415
• Molecular Formula: C26H28N2O5S2
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.14
• IUPAC Name: 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)N(CCO)Cc1ccccc1
• InChI: InChI=1S/C26H28N2O5S2/c29-14-13-27(17-19-7-3-1-4-8-19)24(30)9-5-2-6-12-28-25(31)23(35-26(28)34)16-20-10-11-21-22(15-20)33-18-32-21/h1,3-4,7-8,10-11,15-16,29H,2,5-6,9,12-14,17-18H2
• InChIKey: VNQZJKNDVVASRT-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide?

The IUPAC name of 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide (CID 4759415) is 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide.

What is the SMILES notation for 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide?

The canonical SMILES for 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide is O=C(CCCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)N(CCO)Cc1ccccc1.

What is the InChIKey of 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide?

The InChIKey is VNQZJKNDVVASRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S2/c29-14-13-27(17-19-7-3-1-4-8-19)24(30)9-5-2-6-12-28-25(31)23(35-26(28)34)16-20-10-11-21-22(15-20)33-18-32-21/h1,3-4,7-8,10-11,15-16,29H,2,5-6,9,12-14,17-18H2.

What are the key properties of 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide?

6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide has a molecular weight of 512.65 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide is sourced from PubChem (CID 4759415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).