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

C25H24N5O4S+ — CID 53295757

IUPACN-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide
SMILESCOCC[n+]1cc(NC(=O)CSC2=N/C(=C/C=C/c3ccccc3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C25H23N5O4S/c1-33-16-15-29-17-23(34-28-29)27-22(31)18-35-25-26-21(14-8-11-19-9-4-2-5-10-19)24(32)30(25)20-12-6-3-7-13-20/h2-14,17H,15-16,18H2,1H3/p+1/b11-8+,21-14+
InChIKeyIEOQXXZBBRYIAU-DYTMQZIQSA-O
MW490.57 g/mol
LogP3.28
Rot. Bonds9

About 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

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 (PubChem CID 53295757) has the molecular formula C25H24N5O4S+ and a molecular weight of 490.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide
PubChem CID53295757
Molecular FormulaC25H24N5O4S+
Molecular Weight490.57 g/mol
Exact Mass490.15
IUPAC NameN-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide
SMILESCOCC[n+]1cc(NC(=O)CSC2=N/C(=C/C=C/c3ccccc3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C25H23N5O4S/c1-33-16-15-29-17-23(34-28-29)27-22(31)18-35-25-26-21(14-8-11-19-9-4-2-5-10-19)24(32)30(25)20-12-6-3-7-13-20/h2-14,17H,15-16,18H2,1H3/p+1/b11-8+,21-14+
InChIKeyIEOQXXZBBRYIAU-DYTMQZIQSA-O
XLogP3.28
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295713
N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 53294917
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-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53294671
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-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294627
N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-pyridin-2-ylsulfanylacetamide
CID 53295755
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-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293994
(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
CID 53295698
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC[n+]1cc(NC(=O)CSC2=N/C(=C/C=C/c3ccccc3)C(=O)N2c2ccccc2)on1.
What is the InChIKey of 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?
The InChIKey is IEOQXXZBBRYIAU-DYTMQZIQSA-O. The full InChI is InChI=1S/C25H23N5O4S/c1-33-16-15-29-17-23(34-28-29)27-22(31)18-35-25-26-21(14-8-11-19-9-4-2-5-10-19)24(32)30(25)20-12-6-3-7-13-20/h2-14,17H,15-16,18H2,1H3/p+1/b11-8+,21-14+.
What are the key properties of 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?
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 has a molecular weight of 490.57 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53295757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).