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

C15H14N4O5S — CID 2264129

IUPAC(5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\NC(=S)NC2=O)ccc1OCc1c(C)no[n+]1[O-]
InChIInChI=1S/C15H14N4O5S/c1-8-11(19(21)24-18-8)7-23-12-4-3-9(6-13(12)22-2)5-10-14(20)17-15(25)16-10/h3-6H,7H2,1-2H3,(H2,16,17,20,25)/b10-5-
InChIKeyLZQKSZFCFVYIFU-YHYXMXQVSA-N
MW362.37 g/mol
LogP0.55
Rot. Bonds5

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

(5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2264129) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is (5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2264129
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC Name(5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\NC(=S)NC2=O)ccc1OCc1c(C)no[n+]1[O-]
InChIInChI=1S/C15H14N4O5S/c1-8-11(19(21)24-18-8)7-23-12-4-3-9(6-13(12)22-2)5-10-14(20)17-15(25)16-10/h3-6H,7H2,1-2H3,(H2,16,17,20,25)/b10-5-
InChIKeyLZQKSZFCFVYIFU-YHYXMXQVSA-N
XLogP0.55
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (5Z)-5-[[3-methoxy-4-[(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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2264129) is (5Z)-5-[[3-methoxy-4-[(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 (5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2\NC(=S)NC2=O)ccc1OCc1c(C)no[n+]1[O-].
What is the InChIKey of (5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LZQKSZFCFVYIFU-YHYXMXQVSA-N. The full InChI is InChI=1S/C15H14N4O5S/c1-8-11(19(21)24-18-8)7-23-12-4-3-9(6-13(12)22-2)5-10-14(20)17-15(25)16-10/h3-6H,7H2,1-2H3,(H2,16,17,20,25)/b10-5-.
What are the key properties of (5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 362.37 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2264129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).