2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid

C13H16N2O4S2 — CID 82213642

IUPAC2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
SMILESCC(SC1=NS(=O)(=O)c2cc(C(C)C)ccc2N1)C(=O)O
InChIInChI=1S/C13H16N2O4S2/c1-7(2)9-4-5-10-11(6-9)21(18,19)15-13(14-10)20-8(3)12(16)17/h4-8H,1-3H3,(H,14,15)(H,16,17)
InChIKeyPEEKYTRDXWDJLI-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.49
Rot. Bonds3

About 2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid

2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid (PubChem CID 82213642) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
PubChem CID82213642
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
SMILESCC(SC1=NS(=O)(=O)c2cc(C(C)C)ccc2N1)C(=O)O
InChIInChI=1S/C13H16N2O4S2/c1-7(2)9-4-5-10-11(6-9)21(18,19)15-13(14-10)20-8(3)12(16)17/h4-8H,1-3H3,(H,14,15)(H,16,17)
InChIKeyPEEKYTRDXWDJLI-UHFFFAOYSA-N
XLogP2.49
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid
CID 82213645
7-tert-butyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948232
(2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid
CID 10968594
7-ethyl-3-ethylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213720
7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948248
N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386859
2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 18579967
N-(4-acetamidophenyl)-2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18580022
3-tert-butyl-6-propan-2-yl-1,2-benzothiazole 1,1-dioxide
CID 21048533
7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213848
methyl 3-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate
CID 54763506
3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
CID 23275557

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid (CID 82213642) is 2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid is CC(SC1=NS(=O)(=O)c2cc(C(C)C)ccc2N1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid?
The InChIKey is PEEKYTRDXWDJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-7(2)9-4-5-10-11(6-9)21(18,19)15-13(14-10)20-8(3)12(16)17/h4-8H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid?
2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid has a molecular weight of 328.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 82213642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).