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

C22H19N5O4S — CID 53293975

IUPAC(1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCOc1ccccc1/C=C1/N=C(SC/C([O-])=N\c2c[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/b17-12+
InChIKeyZWBNKXHJGOOMAH-SFQUDFHCSA-N
MW449.49 g/mol
LogP2.08
Rot. Bonds6

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

(1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53293975) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is (1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53293975
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name(1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCOc1ccccc1/C=C1/N=C(SC/C([O-])=N\c2c[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/b17-12+
InChIKeyZWBNKXHJGOOMAH-SFQUDFHCSA-N
XLogP2.08
TPSA107.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (CID 53293975) is (1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is COc1ccccc1/C=C1/N=C(SC/C([O-])=N\c2c[n+](C)no2)N(c2ccccc2)C1=O.
What is the InChIKey of (1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is ZWBNKXHJGOOMAH-SFQUDFHCSA-N. 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/b17-12+.
What are the key properties of (1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 449.49 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53293975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).