5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C30H28N2O2S4 — CID 4629427

About 5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4629427) has the molecular formula C30H28N2O2S4 and a molecular weight of 576.83 g/mol. Its IUPAC name is 5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4629427
• Molecular Formula: C30H28N2O2S4
• Molecular Weight: 576.83 g/mol
• Exact Mass: 576.10
• IUPAC Name: 5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=CC=Cc2ccccc2)SC(=S)N1CCCCCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S
• InChI: InChI=1S/C30H28N2O2S4/c33-27-25(19-11-17-23-13-5-3-6-14-23)37-29(35)31(27)21-9-1-2-10-22-32-28(34)26(38-30(32)36)20-12-18-24-15-7-4-8-16-24/h3-8,11-20H,1-2,9-10,21-22H2
• InChIKey: VCWGTTVFEDKGMQ-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 40.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.83
LogP ≤ 5	7.46
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-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4629427) is 5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=CC=Cc2ccccc2)SC(=S)N1CCCCCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S.

What is the InChIKey of 5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VCWGTTVFEDKGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2S4/c33-27-25(19-11-17-23-13-5-3-6-14-23)37-29(35)31(27)21-9-1-2-10-22-32-28(34)26(38-30(32)36)20-12-18-24-15-7-4-8-16-24/h3-8,11-20H,1-2,9-10,21-22H2.

What are the key properties of 5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 576.83 g/mol, XLogP of 7.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4629427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).