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

C21H20N2O4S3 — CID 4585047

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

N-(1,3-benzodioxol-5-yl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 4585047) has the molecular formula C21H20N2O4S3 and a molecular weight of 460.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 4585047
• Molecular Formula: C21H20N2O4S3
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.06
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
• SMILES: O=C(CCCCCN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O4S3/c24-19(22-14-7-8-16-17(11-14)27-13-26-16)6-2-1-3-9-23-20(25)18(30-21(23)28)12-15-5-4-10-29-15/h4-5,7-8,10-12H,1-3,6,9,13H2,(H,22,24)
• InChIKey: QKIPAEBFFRXILI-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	4.88
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 N-(1,3-benzodioxol-5-yl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide (CID 4585047) is N-(1,3-benzodioxol-5-yl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide is O=C(CCCCCN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc2c(c1)OCO2.

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

The InChIKey is QKIPAEBFFRXILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S3/c24-19(22-14-7-8-16-17(11-14)27-13-26-16)6-2-1-3-9-23-20(25)18(30-21(23)28)12-15-5-4-10-29-15/h4-5,7-8,10-12H,1-3,6,9,13H2,(H,22,24).

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

N-(1,3-benzodioxol-5-yl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 460.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 4585047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).