2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione

C21H20N2O5S — CID 90737014

IUPAC2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione
SMILESCCCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C21H20N2O5S/c1-3-10-21(2)14-7-5-4-6-13(14)18(25)17(19(21)26)20-22-15-9-8-12(24)11-16(15)29(27,28)23-20/h4-9,11,17,24H,3,10H2,1-2H3,(H,22,23)
InChIKeyXOPRGKLCTJBKLP-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.04
Rot. Bonds3

About 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione

2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione (PubChem CID 90737014) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione.

Molecular Properties

Compound Name2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione
PubChem CID90737014
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione
SMILESCCCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C21H20N2O5S/c1-3-10-21(2)14-7-5-4-6-13(14)18(25)17(19(21)26)20-22-15-9-8-12(24)11-16(15)29(27,28)23-20/h4-9,11,17,24H,3,10H2,1-2H3,(H,22,23)
InChIKeyXOPRGKLCTJBKLP-UHFFFAOYSA-N
XLogP3.04
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione?
The IUPAC name of 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione (CID 90737014) is 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione.
What is the SMILES notation for 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione?
The canonical SMILES for 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione is CCCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(O)ccc3N2)C(=O)c2ccccc21.
What is the InChIKey of 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione?
The InChIKey is XOPRGKLCTJBKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-10-21(2)14-7-5-4-6-13(14)18(25)17(19(21)26)20-22-15-9-8-12(24)11-16(15)29(27,28)23-20/h4-9,11,17,24H,3,10H2,1-2H3,(H,22,23).
What are the key properties of 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione?
2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione has a molecular weight of 412.47 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methyl-4-propylnaphthalene-1,3-dione is sourced from PubChem (CID 90737014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).