2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide

C23H20N5O5S+ — CID 53294671

IUPAC2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
SMILESCC[n+]1cc(NC(=O)CSC2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C23H19N5O5S/c1-2-27-12-21(33-26-27)25-20(29)13-34-23-24-17(22(30)28(23)16-6-4-3-5-7-16)10-15-8-9-18-19(11-15)32-14-31-18/h3-12H,2,13-14H2,1H3/p+1/b17-10+
InChIKeyNYUPJSYPSYGYSZ-LICLKQGHSA-O
MW478.51 g/mol
LogP2.83
Rot. Bonds6

About 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide

2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53294671) has the molecular formula C23H20N5O5S+ and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
PubChem CID53294671
Molecular FormulaC23H20N5O5S+
Molecular Weight478.51 g/mol
Exact Mass478.12
IUPAC Name2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
SMILESCC[n+]1cc(NC(=O)CSC2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C23H19N5O5S/c1-2-27-12-21(33-26-27)25-20(29)13-34-23-24-17(22(30)28(23)16-6-4-3-5-7-16)10-15-8-9-18-19(11-15)32-14-31-18/h3-12H,2,13-14H2,1H3/p+1/b17-10+
InChIKeyNYUPJSYPSYGYSZ-LICLKQGHSA-O
XLogP2.83
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 6307576
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2629110
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 87048159
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-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 2609509
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(1,2-oxazol-3-yl)acetamide
CID 16592200
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-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide
CID 4224673
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 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) is 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide is CC[n+]1cc(NC(=O)CSC2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2c2ccccc2)on1.
What is the InChIKey of 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is NYUPJSYPSYGYSZ-LICLKQGHSA-O. The full InChI is InChI=1S/C23H19N5O5S/c1-2-27-12-21(33-26-27)25-20(29)13-34-23-24-17(22(30)28(23)16-6-4-3-5-7-16)10-15-8-9-18-19(11-15)32-14-31-18/h3-12H,2,13-14H2,1H3/p+1/b17-10+.
What are the key properties of 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 478.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53294671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).