5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H32N2O4S2 — CID 4759353

About 5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4759353) has the molecular formula C29H32N2O4S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4759353
• Molecular Formula: C29H32N2O4S2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.18
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C(CCCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C29H32N2O4S2/c32-27(30-15-12-22(13-16-30)17-21-7-3-1-4-8-21)9-5-2-6-14-31-28(33)26(37-29(31)36)19-23-10-11-24-25(18-23)35-20-34-24/h1,3-4,7-8,10-11,18-19,22H,2,5-6,9,12-17,20H2
• InChIKey: DVEIGGLCHNEMAT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
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 5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4759353) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CCCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DVEIGGLCHNEMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S2/c32-27(30-15-12-22(13-16-30)17-21-7-3-1-4-8-21)9-5-2-6-14-31-28(33)26(37-29(31)36)19-23-10-11-24-25(18-23)35-20-34-24/h1,3-4,7-8,10-11,18-19,22H,2,5-6,9,12-17,20H2.

What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 536.72 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4759353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).