3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C26H21N3O2S4 — CID 5175603

About 3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 5175603) has the molecular formula C26H21N3O2S4 and a molecular weight of 535.74 g/mol. Its IUPAC name is 3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
• PubChem CID: 5175603
• Molecular Formula: C26H21N3O2S4
• Molecular Weight: 535.74 g/mol
• Exact Mass: 535.05
• IUPAC Name: 3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(CSc2nc3ccccc3n2C(=O)CCN2C(=O)C(=Cc3cccs3)SC2=S)cc1
• InChI: InChI=1S/C26H21N3O2S4/c1-17-8-10-18(11-9-17)16-34-25-27-20-6-2-3-7-21(20)29(25)23(30)12-13-28-24(31)22(35-26(28)32)15-19-5-4-14-33-19/h2-11,14-15H,12-13,16H2,1H3
• InChIKey: HLPRQLFHRRXEIB-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 55.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 5175603) is 3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is Cc1ccc(CSc2nc3ccccc3n2C(=O)CCN2C(=O)C(=Cc3cccs3)SC2=S)cc1.

What is the InChIKey of 3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?

The InChIKey is HLPRQLFHRRXEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S4/c1-17-8-10-18(11-9-17)16-34-25-27-20-6-2-3-7-21(20)29(25)23(30)12-13-28-24(31)22(35-26(28)32)15-19-5-4-14-33-19/h2-11,14-15H,12-13,16H2,1H3.

What are the key properties of 3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?

3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 535.74 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 5175603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).