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

C26H28N5O3S+ — CID 53294623

IUPAC2-[(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
SMILESCC(C)c1ccc(/C=C2/N=C(SCC(=O)Nc3c[n+](C(C)C)no3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H27N5O3S/c1-17(2)20-12-10-19(11-13-20)14-22-25(33)31(21-8-6-5-7-9-21)26(27-22)35-16-23(32)28-24-15-30(18(3)4)29-34-24/h5-15,17-18H,16H2,1-4H3/p+1/b22-14+
InChIKeyAMXVXYPKMPFXRN-HYARGMPZSA-O
MW490.61 g/mol
LogP4.78
Rot. Bonds7

About 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

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 (PubChem CID 53294623) has the molecular formula C26H28N5O3S+ and a molecular weight of 490.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID53294623
Molecular FormulaC26H28N5O3S+
Molecular Weight490.61 g/mol
Exact Mass490.19
IUPAC Name2-[(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
SMILESCC(C)c1ccc(/C=C2/N=C(SCC(=O)Nc3c[n+](C(C)C)no3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H27N5O3S/c1-17(2)20-12-10-19(11-13-20)14-22-25(33)31(21-8-6-5-7-9-21)26(27-22)35-16-23(32)28-24-15-30(18(3)4)29-34-24/h5-15,17-18H,16H2,1-4H3/p+1/b22-14+
InChIKeyAMXVXYPKMPFXRN-HYARGMPZSA-O
XLogP4.78
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.78
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-[(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-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294639
N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 53294917
N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
CID 19058793
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-(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)-4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293994
2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293932
2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 12005157
2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide
CID 53295051
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294777

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(/C=C2/N=C(SCC(=O)Nc3c[n+](C(C)C)no3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is AMXVXYPKMPFXRN-HYARGMPZSA-O. The full InChI is InChI=1S/C26H27N5O3S/c1-17(2)20-12-10-19(11-13-20)14-22-25(33)31(21-8-6-5-7-9-21)26(27-22)35-16-23(32)28-24-15-30(18(3)4)29-34-24/h5-15,17-18H,16H2,1-4H3/p+1/b22-14+.
What are the key properties of 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?
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 has a molecular weight of 490.61 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53294623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).