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

C23H21N5O5S — CID 53293939

IUPAC(1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCOc1ccc(OC)c(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C)no3)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C23H21N5O5S/c1-27-13-21(33-26-27)25-20(29)14-34-23-24-18(22(30)28(23)16-7-5-4-6-8-16)12-15-11-17(31-2)9-10-19(15)32-3/h4-13H,14H2,1-3H3/b18-12+
InChIKeyYPJLZVRQZZVUMW-LDADJPATSA-N
MW479.52 g/mol
LogP2.08
Rot. Bonds7

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

(1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53293939) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is (1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53293939
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC Name(1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCOc1ccc(OC)c(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C)no3)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C23H21N5O5S/c1-27-13-21(33-26-27)25-20(29)14-34-23-24-18(22(30)28(23)16-7-5-4-6-8-16)12-15-11-17(31-2)9-10-19(15)32-3/h4-13H,14H2,1-3H3/b18-12+
InChIKeyYPJLZVRQZZVUMW-LDADJPATSA-N
XLogP2.08
TPSA116.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (CID 53293939) is (1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is COc1ccc(OC)c(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C)no3)N(c3ccccc3)C2=O)c1.
What is the InChIKey of (1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is YPJLZVRQZZVUMW-LDADJPATSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-27-13-21(33-26-27)25-20(29)14-34-23-24-18(22(30)28(23)16-7-5-4-6-8-16)12-15-11-17(31-2)9-10-19(15)32-3/h4-13H,14H2,1-3H3/b18-12+.
What are the key properties of (1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 479.52 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53293939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).