2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol

C20H18N4O3S — CID 135911841

IUPAC2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol
SMILESCc1ccc(O)c(N2/C(=N/Cc3ccccc3)NS(=O)(=O)c3cnccc32)c1
InChIInChI=1S/C20H18N4O3S/c1-14-7-8-18(25)17(11-14)24-16-9-10-21-13-19(16)28(26,27)23-20(24)22-12-15-5-3-2-4-6-15/h2-11,13,25H,12H2,1H3,(H,22,23)
InChIKeyZMGZNKJJSSSNBI-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.08
Rot. Bonds3

About 2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol

2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol (PubChem CID 135911841) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol.

Molecular Properties

Compound Name2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol
PubChem CID135911841
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol
SMILESCc1ccc(O)c(N2/C(=N/Cc3ccccc3)NS(=O)(=O)c3cnccc32)c1
InChIInChI=1S/C20H18N4O3S/c1-14-7-8-18(25)17(11-14)24-16-9-10-21-13-19(16)28(26,27)23-20(24)22-12-15-5-3-2-4-6-15/h2-11,13,25H,12H2,1H3,(H,22,23)
InChIKeyZMGZNKJJSSSNBI-UHFFFAOYSA-N
XLogP3.08
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol?
The IUPAC name of 2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol (CID 135911841) is 2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol.
What is the SMILES notation for 2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol?
The canonical SMILES for 2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol is Cc1ccc(O)c(N2/C(=N/Cc3ccccc3)NS(=O)(=O)c3cnccc32)c1.
What is the InChIKey of 2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol?
The InChIKey is ZMGZNKJJSSSNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-14-7-8-18(25)17(11-14)24-16-9-10-21-13-19(16)28(26,27)23-20(24)22-12-15-5-3-2-4-6-15/h2-11,13,25H,12H2,1H3,(H,22,23).
What are the key properties of 2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol?
2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol has a molecular weight of 394.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylimino-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-4-yl)-4-methylphenol is sourced from PubChem (CID 135911841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).