2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

C24H21ClFN3O2S2 — CID 4918726

About 2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 4918726) has the molecular formula C24H21ClFN3O2S2 and a molecular weight of 502.04 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 4918726
• Molecular Formula: C24H21ClFN3O2S2
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.07
• IUPAC Name: 2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: Cc1ccsc1CCN1C(=S)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C24H21ClFN3O2S2/c1-15-11-13-33-21(15)10-12-28-20(14-22(30)27-18-6-4-17(26)5-7-18)23(31)29(24(28)32)19-8-2-16(25)3-9-19/h2-9,11,13,20H,10,12,14H2,1H3,(H,27,30)
• InChIKey: BTHYYRSYAWXGHB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 4918726) is 2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is Cc1ccsc1CCN1C(=S)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is BTHYYRSYAWXGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O2S2/c1-15-11-13-33-21(15)10-12-28-20(14-22(30)27-18-6-4-17(26)5-7-18)23(31)29(24(28)32)19-8-2-16(25)3-9-19/h2-9,11,13,20H,10,12,14H2,1H3,(H,27,30).

What are the key properties of 2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 502.04 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4918726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).