N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide

C22H19FN5O3S+ — CID 53294917

IUPACN-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
SMILESCC[n+]1cc(NC(=O)CSC2=N/C(=C/c3ccc(F)cc3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C22H18FN5O3S/c1-2-27-13-20(31-26-27)25-19(29)14-32-22-24-18(12-15-8-10-16(23)11-9-15)21(30)28(22)17-6-4-3-5-7-17/h3-13H,2,14H2,1H3/p+1/b18-12+
InChIKeyOKDXXCXUUNANLR-LDADJPATSA-O
MW452.49 g/mol
LogP3.24
Rot. Bonds6

About N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide

N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide (PubChem CID 53294917) has the molecular formula C22H19FN5O3S+ and a molecular weight of 452.49 g/mol. Its IUPAC name is N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
PubChem CID53294917
Molecular FormulaC22H19FN5O3S+
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC NameN-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
SMILESCC[n+]1cc(NC(=O)CSC2=N/C(=C/c3ccc(F)cc3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C22H18FN5O3S/c1-2-27-13-20(31-26-27)25-19(29)14-32-22-24-18(12-15-8-10-16(23)11-9-15)21(30)28(22)17-6-4-3-5-7-17/h3-13H,2,14H2,1H3/p+1/b18-12+
InChIKeyOKDXXCXUUNANLR-LDADJPATSA-O
XLogP3.24
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53294671
2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53294661
2-[(4E)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294623
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5034992
2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294627
2-[(4E)-4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293994
N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide
CID 53295757
2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295281
2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295695
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42367520
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide
CID 53293964

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide (CID 53294917) is N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide is CC[n+]1cc(NC(=O)CSC2=N/C(=C/c3ccc(F)cc3)C(=O)N2c2ccccc2)on1.
What is the InChIKey of N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
The InChIKey is OKDXXCXUUNANLR-LDADJPATSA-O. The full InChI is InChI=1S/C22H18FN5O3S/c1-2-27-13-20(31-26-27)25-19(29)14-32-22-24-18(12-15-8-10-16(23)11-9-15)21(30)28(22)17-6-4-3-5-7-17/h3-13H,2,14H2,1H3/p+1/b18-12+.
What are the key properties of N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide has a molecular weight of 452.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 53294917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).