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

C25H21ClFN3O2S — CID 2936216

IUPAC2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESO=C(CC1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccccc1
InChIInChI=1S/C25H21ClFN3O2S/c26-18-8-6-17(7-9-18)14-15-29-22(16-23(31)28-20-4-2-1-3-5-20)24(32)30(25(29)33)21-12-10-19(27)11-13-21/h1-13,22H,14-16H2,(H,28,31)
InChIKeyBSVUUDRDYTUXMC-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.05
Rot. Bonds7

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

2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (PubChem CID 2936216) has the molecular formula C25H21ClFN3O2S and a molecular weight of 481.98 g/mol. Its IUPAC name is 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
PubChem CID2936216
Molecular FormulaC25H21ClFN3O2S
Molecular Weight481.98 g/mol
Exact Mass481.10
IUPAC Name2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESO=C(CC1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccccc1
InChIInChI=1S/C25H21ClFN3O2S/c26-18-8-6-17(7-9-18)14-15-29-22(16-23(31)28-20-4-2-1-3-5-20)24(32)30(25(29)33)21-12-10-19(27)11-13-21/h1-13,22H,14-16H2,(H,28,31)
InChIKeyBSVUUDRDYTUXMC-UHFFFAOYSA-N
XLogP5.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (CID 2936216) is 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is O=C(CC1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccccc1.
What is the InChIKey of 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The InChIKey is BSVUUDRDYTUXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2S/c26-18-8-6-17(7-9-18)14-15-29-22(16-23(31)28-20-4-2-1-3-5-20)24(32)30(25(29)33)21-12-10-19(27)11-13-21/h1-13,22H,14-16H2,(H,28,31).
What are the key properties of 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide has a molecular weight of 481.98 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 2936216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).