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

C23H24N2O5S — CID 11396535

IUPAC2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
SMILESCCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C23H24N2O5S/c1-3-11-23(12-4-2)16-8-6-5-7-15(16)20(27)19(21(23)28)22-24-17-10-9-14(26)13-18(17)31(29,30)25-22/h5-10,13,19,26H,3-4,11-12H2,1-2H3,(H,24,25)
InChIKeyAKMNBICMMDVGHE-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.82
Rot. Bonds5

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

2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione (PubChem CID 11396535) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione.

Molecular Properties

Compound Name2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
PubChem CID11396535
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
SMILESCCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C23H24N2O5S/c1-3-11-23(12-4-2)16-8-6-5-7-15(16)20(27)19(21(23)28)22-24-17-10-9-14(26)13-18(17)31(29,30)25-22/h5-10,13,19,26H,3-4,11-12H2,1-2H3,(H,24,25)
InChIKeyAKMNBICMMDVGHE-UHFFFAOYSA-N
XLogP3.82
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.82
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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Related Compounds

2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
CID 11154481
2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione
CID 91370280
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
CID 11260176
4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione
CID 90738671
N-[3-(4,4-dimethyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90821062
N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 11857221
N-[3-[4-(2-cyclopentylethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90811937
N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 73127167
2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide
CID 11365016
N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91301994
N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide
CID 11855096
N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide
CID 11853314

Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione?
The IUPAC name of 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione (CID 11396535) is 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione.
What is the SMILES notation for 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione?
The canonical SMILES for 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione is CCCC1(CCC)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)-4,4-dipropylnaphthalene-1,3-dione?
The InChIKey is AKMNBICMMDVGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-3-11-23(12-4-2)16-8-6-5-7-15(16)20(27)19(21(23)28)22-24-17-10-9-14(26)13-18(17)31(29,30)25-22/h5-10,13,19,26H,3-4,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione?
2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione has a molecular weight of 440.52 g/mol, XLogP of 3.82, 5 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)-4,4-dipropylnaphthalene-1,3-dione is sourced from PubChem (CID 11396535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).