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

C23H21ClN2O4S2 — CID 4759321

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

6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide (PubChem CID 4759321) has the molecular formula C23H21ClN2O4S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide
• PubChem CID: 4759321
• Molecular Formula: C23H21ClN2O4S2
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.06
• IUPAC Name: 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C23H21ClN2O4S2/c24-16-6-8-17(9-7-16)25-21(27)4-2-1-3-11-26-22(28)20(32-23(26)31)13-15-5-10-18-19(12-15)30-14-29-18/h5-10,12-13H,1-4,11,14H2,(H,25,27)
• InChIKey: TYFJKHPKQOWFAP-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	5.47
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-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide?

The IUPAC name of 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide (CID 4759321) is 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide.

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

The canonical SMILES for 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide is O=C(CCCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)Nc1ccc(Cl)cc1.

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

The InChIKey is TYFJKHPKQOWFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S2/c24-16-6-8-17(9-7-16)25-21(27)4-2-1-3-11-26-22(28)20(32-23(26)31)13-15-5-10-18-19(12-15)30-14-29-18/h5-10,12-13H,1-4,11,14H2,(H,25,27).

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

6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide has a molecular weight of 489.02 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-chlorophenyl)hexanamide is sourced from PubChem (CID 4759321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).