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

C23H24N2O4S — CID 11154481

IUPAC2-(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)c3ccccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C23H24N2O4S/c1-3-13-23(14-4-2)16-10-6-5-9-15(16)20(26)19(21(23)27)22-24-17-11-7-8-12-18(17)30(28,29)25-22/h5-12,19H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeySKXUJMRNQMZAFS-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.12
Rot. Bonds5

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

2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione (PubChem CID 11154481) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione.

Molecular Properties

Compound Name2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
PubChem CID11154481
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name2-(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)c3ccccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C23H24N2O4S/c1-3-13-23(14-4-2)16-10-6-5-9-15(16)20(26)19(21(23)27)22-24-17-11-7-8-12-18(17)30(28,29)25-22/h5-12,19H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeySKXUJMRNQMZAFS-UHFFFAOYSA-N
XLogP4.12
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
CID 11260176
2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
CID 11396535
2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione
CID 91370280
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
trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-olate
CID 68874498
N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 11168747
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione?
The IUPAC name of 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione (CID 11154481) is 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione.
What is the SMILES notation for 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione?
The canonical SMILES for 2-(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)c3ccccc3N2)C(=O)c2ccccc21.
What is the InChIKey of 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione?
The InChIKey is SKXUJMRNQMZAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-3-13-23(14-4-2)16-10-6-5-9-15(16)20(26)19(21(23)27)22-24-17-11-7-8-12-18(17)30(28,29)25-22/h5-12,19H,3-4,13-14H2,1-2H3,(H,24,25).
What are the key properties of 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione?
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione has a molecular weight of 424.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione is sourced from PubChem (CID 11154481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).