5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H14N4O6S — CID 2264813

IUPAC5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1c(C)no[n+]1[O-]
InChIInChI=1S/C16H14N4O6S/c1-8-11(20(23)26-19-8)7-25-12-4-3-9(6-13(12)24-2)5-10-14(21)17-16(27)18-15(10)22/h3-6H,7H2,1-2H3,(H2,17,18,21,22,27)
InChIKeyNMDMXPNTCJTSPM-UHFFFAOYSA-N
MW390.38 g/mol
LogP0.12
Rot. Bonds5

About 5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2264813) has the molecular formula C16H14N4O6S and a molecular weight of 390.38 g/mol. Its IUPAC name is 5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2264813
Molecular FormulaC16H14N4O6S
Molecular Weight390.38 g/mol
Exact Mass390.06
IUPAC Name5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1c(C)no[n+]1[O-]
InChIInChI=1S/C16H14N4O6S/c1-8-11(20(23)26-19-8)7-25-12-4-3-9(6-13(12)24-2)5-10-14(21)17-16(27)18-15(10)22/h3-6H,7H2,1-2H3,(H2,17,18,21,22,27)
InChIKeyNMDMXPNTCJTSPM-UHFFFAOYSA-N
XLogP0.12
TPSA129.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2264813) is 5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1c(C)no[n+]1[O-].
What is the InChIKey of 5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NMDMXPNTCJTSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6S/c1-8-11(20(23)26-19-8)7-25-12-4-3-9(6-13(12)24-2)5-10-14(21)17-16(27)18-15(10)22/h3-6H,7H2,1-2H3,(H2,17,18,21,22,27).
What are the key properties of 5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 390.38 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2264813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).