6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one

C13H18N2O4S — CID 19834933

IUPAC6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCCCN1C(=O)N(C)c2cc(O)ccc2S1(=O)=O
InChIInChI=1S/C13H18N2O4S/c1-3-4-5-8-15-13(17)14(2)11-9-10(16)6-7-12(11)20(15,18)19/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyMXVGWAGJIFFEPS-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.14
Rot. Bonds4

About 6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one

6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 19834933) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one
PubChem CID19834933
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCCCN1C(=O)N(C)c2cc(O)ccc2S1(=O)=O
InChIInChI=1S/C13H18N2O4S/c1-3-4-5-8-15-13(17)14(2)11-9-10(16)6-7-12(11)20(15,18)19/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyMXVGWAGJIFFEPS-UHFFFAOYSA-N
XLogP2.14
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one (CID 19834933) is 6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one is CCCCCN1C(=O)N(C)c2cc(O)ccc2S1(=O)=O.
What is the InChIKey of 6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is MXVGWAGJIFFEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-4-5-8-15-13(17)14(2)11-9-10(16)6-7-12(11)20(15,18)19/h6-7,9,16H,3-5,8H2,1-2H3.
What are the key properties of 6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one?
6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 298.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-1,1-dioxo-2-pentyl-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 19834933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).