calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one

C10H12CaN2O3S+2 — CID 19955421

IUPACcalcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2ccccc2NS1(=O)=O.[Ca+2]
InChIInChI=1S/C10H12N2O3S.Ca/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;/h3-7,11H,1-2H3;/q;+2
InChIKeyNXFLHRGEFHZTSO-UHFFFAOYSA-N
MW280.36 g/mol
LogP0.83
Rot. Bonds1

About calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one

calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one (PubChem CID 19955421) has the molecular formula C10H12CaN2O3S+2 and a molecular weight of 280.36 g/mol. Its IUPAC name is calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one.

Molecular Properties

Compound Namecalcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
PubChem CID19955421
Molecular FormulaC10H12CaN2O3S+2
Molecular Weight280.36 g/mol
Exact Mass280.02
IUPAC Namecalcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2ccccc2NS1(=O)=O.[Ca+2]
InChIInChI=1S/C10H12N2O3S.Ca/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;/h3-7,11H,1-2H3;/q;+2
InChIKeyNXFLHRGEFHZTSO-UHFFFAOYSA-N
XLogP0.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 67714775
CID 67714775
potassium;2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;hydride
CID 173283620
1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one
CID 138395997
6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 139597486
2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one
CID 22768183
8-ethyl-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 22768196
2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
CID 67865097
potassium 2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-1-id-4-one
CID 20563508
sodium 2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-1-id-4-one
CID 13124860
3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 59120401
7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
CID 117003872
1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
CID 2825491

Frequently Asked Questions

What is the IUPAC name of calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one?
The IUPAC name of calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one (CID 19955421) is calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one.
What is the SMILES notation for calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one?
The canonical SMILES for calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one is CC(C)N1C(=O)c2ccccc2NS1(=O)=O.[Ca+2].
What is the InChIKey of calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one?
The InChIKey is NXFLHRGEFHZTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S.Ca/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;/h3-7,11H,1-2H3;/q;+2.
What are the key properties of calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one?
calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one has a molecular weight of 280.36 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one is sourced from PubChem (CID 19955421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).