(5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C14H12N4O4S — CID 878449

IUPAC(5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1no[n+]([O-])c1COc1cccc(/C=C2/NC(=S)NC2=O)c1
InChIInChI=1S/C14H12N4O4S/c1-8-12(18(20)22-17-8)7-21-10-4-2-3-9(5-10)6-11-13(19)16-14(23)15-11/h2-6H,7H2,1H3,(H2,15,16,19,23)/b11-6+
InChIKeyOVKXKACXVGUIAC-IZZDOVSWSA-N
MW332.34 g/mol
LogP0.54
Rot. Bonds4

About (5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 878449) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is (5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID878449
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name(5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1no[n+]([O-])c1COc1cccc(/C=C2/NC(=S)NC2=O)c1
InChIInChI=1S/C14H12N4O4S/c1-8-12(18(20)22-17-8)7-21-10-4-2-3-9(5-10)6-11-13(19)16-14(23)15-11/h2-6H,7H2,1H3,(H2,15,16,19,23)/b11-6+
InChIKeyOVKXKACXVGUIAC-IZZDOVSWSA-N
XLogP0.54
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5346844
5-[[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2881917
(5Z)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 11010720
(5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2230589
5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3001895
(5E)-5-[(3-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 867623
5-[(3-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2859210
4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 7428367
5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2853863
5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2788892
5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890534
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3590203

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 878449) is (5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1no[n+]([O-])c1COc1cccc(/C=C2/NC(=S)NC2=O)c1.
What is the InChIKey of (5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OVKXKACXVGUIAC-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H12N4O4S/c1-8-12(18(20)22-17-8)7-21-10-4-2-3-9(5-10)6-11-13(19)16-14(23)15-11/h2-6H,7H2,1H3,(H2,15,16,19,23)/b11-6+.
What are the key properties of (5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 332.34 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 878449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).