2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone

C14H13N3O3S — CID 107342744

IUPAC2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H13N3O3S/c1-16-8-4-6-11(16)13(18)9-17-10-15-21(19,20)14-7-3-2-5-12(14)17/h2-8,10H,9H2,1H3
InChIKeyQAPYVMFYLZNCOQ-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.45
Rot. Bonds3

About 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone

2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 107342744) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID107342744
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H13N3O3S/c1-16-8-4-6-11(16)13(18)9-17-10-15-21(19,20)14-7-3-2-5-12(14)17/h2-8,10H,9H2,1H3
InChIKeyQAPYVMFYLZNCOQ-UHFFFAOYSA-N
XLogP1.45
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone (CID 107342744) is 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone is Cn1cccc1C(=O)CN1C=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is QAPYVMFYLZNCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-16-8-4-6-11(16)13(18)9-17-10-15-21(19,20)14-7-3-2-5-12(14)17/h2-8,10H,9H2,1H3.
What are the key properties of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone?
2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 303.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 107342744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).