2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide

C22H30FN3O2S — CID 6513579

IUPAC2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide
SMILESCCCCC(CC)CNC(=O)CSC1=N/C(=C/c2cccc(F)c2)C(=O)N1CC
InChIInChI=1S/C22H30FN3O2S/c1-4-7-9-16(5-2)14-24-20(27)15-29-22-25-19(21(28)26(22)6-3)13-17-10-8-11-18(23)12-17/h8,10-13,16H,4-7,9,14-15H2,1-3H3,(H,24,27)/b19-13+
InChIKeyNTWCGVQYDWUAMU-CPNJWEJPSA-N
MW419.57 g/mol
LogP4.45
Rot. Bonds10

About 2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide

2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide (PubChem CID 6513579) has the molecular formula C22H30FN3O2S and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide
PubChem CID6513579
Molecular FormulaC22H30FN3O2S
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC Name2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide
SMILESCCCCC(CC)CNC(=O)CSC1=N/C(=C/c2cccc(F)c2)C(=O)N1CC
InChIInChI=1S/C22H30FN3O2S/c1-4-7-9-16(5-2)14-24-20(27)15-29-22-25-19(21(28)26(22)6-3)13-17-10-8-11-18(23)12-17/h8,10-13,16H,4-7,9,14-15H2,1-3H3,(H,24,27)/b19-13+
InChIKeyNTWCGVQYDWUAMU-CPNJWEJPSA-N
XLogP4.45
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide?
The IUPAC name of 2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide (CID 6513579) is 2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide.
What is the SMILES notation for 2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide?
The canonical SMILES for 2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide is CCCCC(CC)CNC(=O)CSC1=N/C(=C/c2cccc(F)c2)C(=O)N1CC.
What is the InChIKey of 2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide?
The InChIKey is NTWCGVQYDWUAMU-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H30FN3O2S/c1-4-7-9-16(5-2)14-24-20(27)15-29-22-25-19(21(28)26(22)6-3)13-17-10-8-11-18(23)12-17/h8,10-13,16H,4-7,9,14-15H2,1-3H3,(H,24,27)/b19-13+.
What are the key properties of 2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide?
2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide has a molecular weight of 419.57 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide is sourced from PubChem (CID 6513579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).