2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C18H17N3O4S — CID 8669479

IUPAC2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1ccc2c(c1)N(C(=O)CN1C=NS(=O)(=O)c3ccccc31)CCO2
InChIInChI=1S/C18H17N3O4S/c1-13-6-7-16-15(10-13)21(8-9-25-16)18(22)11-20-12-19-26(23,24)17-5-3-2-4-14(17)20/h2-7,10,12H,8-9,11H2,1H3
InChIKeyTVENVERRNPHMCP-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.96
Rot. Bonds2

About 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 8669479) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID8669479
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1ccc2c(c1)N(C(=O)CN1C=NS(=O)(=O)c3ccccc31)CCO2
InChIInChI=1S/C18H17N3O4S/c1-13-6-7-16-15(10-13)21(8-9-25-16)18(22)11-20-12-19-26(23,24)17-5-3-2-4-14(17)20/h2-7,10,12H,8-9,11H2,1H3
InChIKeyTVENVERRNPHMCP-UHFFFAOYSA-N
XLogP1.96
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.96
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-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 8669479) is 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is Cc1ccc2c(c1)N(C(=O)CN1C=NS(=O)(=O)c3ccccc31)CCO2.
What is the InChIKey of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is TVENVERRNPHMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-13-6-7-16-15(10-13)21(8-9-25-16)18(22)11-20-12-19-26(23,24)17-5-3-2-4-14(17)20/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 371.42 g/mol, XLogP of 1.96, 2 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-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 8669479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).