2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide

C22H20N5O4S+ — CID 53293974

IUPAC2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESCOc1ccc(/C=C2/N=C(SCC(=O)Nc3c[n+](C)no3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H19N5O4S/c1-26-13-20(31-25-26)24-19(28)14-32-22-23-18(12-15-8-10-17(30-2)11-9-15)21(29)27(22)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/p+1/b18-12+
InChIKeyJRKWSHUJYGLHOW-LDADJPATSA-O
MW450.50 g/mol
LogP2.62
Rot. Bonds6

About 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide

2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53293974) has the molecular formula C22H20N5O4S+ and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
PubChem CID53293974
Molecular FormulaC22H20N5O4S+
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC Name2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESCOc1ccc(/C=C2/N=C(SCC(=O)Nc3c[n+](C)no3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H19N5O4S/c1-26-13-20(31-25-26)24-19(28)14-32-22-23-18(12-15-8-10-17(30-2)11-9-15)21(29)27(22)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/p+1/b18-12+
InChIKeyJRKWSHUJYGLHOW-LDADJPATSA-O
XLogP2.62
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (CID 53293974) is 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is COc1ccc(/C=C2/N=C(SCC(=O)Nc3c[n+](C)no3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is JRKWSHUJYGLHOW-LDADJPATSA-O. The full InChI is InChI=1S/C22H19N5O4S/c1-26-13-20(31-25-26)24-19(28)14-32-22-23-18(12-15-8-10-17(30-2)11-9-15)21(29)27(22)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/p+1/b18-12+.
What are the key properties of 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 450.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53293974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).