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

C25H25N5O5S — CID 53294804

IUPAC(1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCOc1cccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C(C)C)no3)N(c3ccccc3)C2=O)c1OC
InChIInChI=1S/C25H25N5O5S/c1-16(2)29-14-22(35-28-29)27-21(31)15-36-25-26-19(24(32)30(25)18-10-6-5-7-11-18)13-17-9-8-12-20(33-3)23(17)34-4/h5-14,16H,15H2,1-4H3/b19-13+
InChIKeyWQUXVDJSNSHFRP-CPNJWEJPSA-N
MW507.57 g/mol
LogP3.13
Rot. Bonds8

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

(1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53294804) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is (1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53294804
Molecular FormulaC25H25N5O5S
Molecular Weight507.57 g/mol
Exact Mass507.16
IUPAC Name(1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCOc1cccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C(C)C)no3)N(c3ccccc3)C2=O)c1OC
InChIInChI=1S/C25H25N5O5S/c1-16(2)29-14-22(35-28-29)27-21(31)15-36-25-26-19(24(32)30(25)18-10-6-5-7-11-18)13-17-9-8-12-20(33-3)23(17)34-4/h5-14,16H,15H2,1-4H3/b19-13+
InChIKeyWQUXVDJSNSHFRP-CPNJWEJPSA-N
XLogP3.13
TPSA116.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.13
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-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53294804) is (1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is COc1cccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C(C)C)no3)N(c3ccccc3)C2=O)c1OC.
What is the InChIKey of (1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is WQUXVDJSNSHFRP-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-16(2)29-14-22(35-28-29)27-21(31)15-36-25-26-19(24(32)30(25)18-10-6-5-7-11-18)13-17-9-8-12-20(33-3)23(17)34-4/h5-14,16H,15H2,1-4H3/b19-13+.
What are the key properties of (1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 507.57 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53294804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).