3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid

C11H12N2O5S2 — CID 23275557

IUPAC3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
SMILESCOc1ccc2c(c1)NC(SCCC(=O)O)=NS2(=O)=O
InChIInChI=1S/C11H12N2O5S2/c1-18-7-2-3-9-8(6-7)12-11(13-20(9,16)17)19-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyRTWYDKLIAHZNLJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.37
Rot. Bonds4

About 3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid

3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid (PubChem CID 23275557) has the molecular formula C11H12N2O5S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
PubChem CID23275557
Molecular FormulaC11H12N2O5S2
Molecular Weight316.36 g/mol
Exact Mass316.02
IUPAC Name3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
SMILESCOc1ccc2c(c1)NC(SCCC(=O)O)=NS2(=O)=O
InChIInChI=1S/C11H12N2O5S2/c1-18-7-2-3-9-8(6-7)12-11(13-20(9,16)17)19-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyRTWYDKLIAHZNLJ-UHFFFAOYSA-N
XLogP1.37
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid (CID 23275557) is 3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid is COc1ccc2c(c1)NC(SCCC(=O)O)=NS2(=O)=O.
What is the InChIKey of 3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid?
The InChIKey is RTWYDKLIAHZNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S2/c1-18-7-2-3-9-8(6-7)12-11(13-20(9,16)17)19-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid?
3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 23275557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).