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

C10H12N2O3S — CID 138395997

IUPAC1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one
SMILES[2H]N1c2ccccc2C(=O)N(C(C)C)S1(=O)=O
InChIInChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3/i/hD
InChIKeyZOMSMJKLGFBRBS-DYCDLGHISA-N
MW241.29 g/mol
LogP1.21
Rot. Bonds1

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

1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one (PubChem CID 138395997) has the molecular formula C10H12N2O3S and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one
PubChem CID138395997
Molecular FormulaC10H12N2O3S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one
SMILES[2H]N1c2ccccc2C(=O)N(C(C)C)S1(=O)=O
InChIInChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3/i/hD
InChIKeyZOMSMJKLGFBRBS-DYCDLGHISA-N
XLogP1.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 67714775
CID 67714775
calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 19955421
potassium;2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;hydride
CID 173283620
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-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one
CID 22768183
6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 139597486
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
1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
CID 2825491
7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
CID 117003872
1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
CID 506499
3'-propan-2-ylspiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 54777947

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one?
The IUPAC name of 1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one (CID 138395997) is 1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one.
What is the SMILES notation for 1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one?
The canonical SMILES for 1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one is [2H]N1c2ccccc2C(=O)N(C(C)C)S1(=O)=O.
What is the InChIKey of 1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one?
The InChIKey is ZOMSMJKLGFBRBS-DYCDLGHISA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3/i/hD.
What are the key properties of 1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one?
1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one has a molecular weight of 241.29 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one is sourced from PubChem (CID 138395997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).