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

C25H22ClFN4O3S — CID 72543833

IUPAC2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C25H22ClFN4O3S/c1-34-20-10-11-22(28-15-20)29-23(32)14-21-24(33)31(19-8-6-18(27)7-9-19)25(35)30(21)13-12-16-2-4-17(26)5-3-16/h2-11,15,21H,12-14H2,1H3,(H,28,29,32)
InChIKeyNHQMPSRMDRDQMB-UHFFFAOYSA-N
MW512.99 g/mol
LogP4.46
Rot. Bonds8

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

2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide (PubChem CID 72543833) has the molecular formula C25H22ClFN4O3S and a molecular weight of 512.99 g/mol. Its IUPAC name is 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide
PubChem CID72543833
Molecular FormulaC25H22ClFN4O3S
Molecular Weight512.99 g/mol
Exact Mass512.11
IUPAC Name2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C25H22ClFN4O3S/c1-34-20-10-11-22(28-15-20)29-23(32)14-21-24(33)31(19-8-6-18(27)7-9-19)25(35)30(21)13-12-16-2-4-17(26)5-3-16/h2-11,15,21H,12-14H2,1H3,(H,28,29,32)
InChIKeyNHQMPSRMDRDQMB-UHFFFAOYSA-N
XLogP4.46
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.99
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methoxy-2-pyridinyl)acetamide?
The IUPAC name of 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide (CID 72543833) is 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide?
The canonical SMILES for 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide is COc1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccc(Cl)cc2)nc1.
What is the InChIKey of 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide?
The InChIKey is NHQMPSRMDRDQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O3S/c1-34-20-10-11-22(28-15-20)29-23(32)14-21-24(33)31(19-8-6-18(27)7-9-19)25(35)30(21)13-12-16-2-4-17(26)5-3-16/h2-11,15,21H,12-14H2,1H3,(H,28,29,32).
What are the key properties of 2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide?
2-[3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(5-methoxy-2-pyridinyl)acetamide has a molecular weight of 512.99 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-(5-methoxy-2-pyridinyl)acetamide is sourced from PubChem (CID 72543833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).