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

C22H20N5O4S+ — CID 53293976

IUPAC2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESCOc1ccccc1/C=C1/N=C(SCC(=O)Nc2c[n+](C)no2)N(c2ccccc2)C1=O
InChIInChI=1S/C22H19N5O4S/c1-26-13-20(31-25-26)24-19(28)14-32-22-23-17(12-15-8-6-7-11-18(15)30-2)21(29)27(22)16-9-4-3-5-10-16/h3-13H,14H2,1-2H3/p+1/b17-12+
InChIKeyZWBNKXHJGOOMAH-SFQUDFHCSA-O
MW450.50 g/mol
LogP2.62
Rot. Bonds6

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

2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53293976) has the molecular formula C22H20N5O4S+ and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
PubChem CID53293976
Molecular FormulaC22H20N5O4S+
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC Name2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESCOc1ccccc1/C=C1/N=C(SCC(=O)Nc2c[n+](C)no2)N(c2ccccc2)C1=O
InChIInChI=1S/C22H19N5O4S/c1-26-13-20(31-25-26)24-19(28)14-32-22-23-17(12-15-8-6-7-11-18(15)30-2)21(29)27(22)16-9-4-3-5-10-16/h3-13H,14H2,1-2H3/p+1/b17-12+
InChIKeyZWBNKXHJGOOMAH-SFQUDFHCSA-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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Related Compounds

Sydnone imine, N-(((4-methoxyphenyl)amino)carbonyl)-3-(1-methyl-2-phenylethyl)-
CID 9588001
Sydnone imine, N-(((4-ethoxyphenyl)amino)carbonyl)-3-(1-methyl-2-phenylethyl)-
CID 9588002
N-[[(4-Methoxyphenyl)amino]carbonyl]-3-(1-methyl-2-phenylethyl)sydnone Imine
CID 3050438
N-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 3050440
4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate
CID 53290728
N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide
CID 53293914
(1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53293931
2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293932
(1E)-2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53293937
2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293938
(1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53293939
2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293940

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (CID 53293976) is 2-[(4E)-4-[(2-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-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is COc1ccccc1/C=C1/N=C(SCC(=O)Nc2c[n+](C)no2)N(c2ccccc2)C1=O.
What is the InChIKey of 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is ZWBNKXHJGOOMAH-SFQUDFHCSA-O. The full InChI is InChI=1S/C22H19N5O4S/c1-26-13-20(31-25-26)24-19(28)14-32-22-23-17(12-15-8-6-7-11-18(15)30-2)21(29)27(22)16-9-4-3-5-10-16/h3-13H,14H2,1-2H3/p+1/b17-12+.
What are the key properties of 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
2-[(4E)-4-[(2-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-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53293976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).