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

C23H23FN2O5S — CID 11487947

IUPAC7-fluoro-2-(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)c2cc(F)ccc21
InChIInChI=1S/C23H23FN2O5S/c1-3-9-23(10-4-2)16-7-5-13(24)11-15(16)20(28)19(21(23)29)22-25-17-8-6-14(27)12-18(17)32(30,31)26-22/h5-8,11-12,19,27H,3-4,9-10H2,1-2H3,(H,25,26)
InChIKeyPJMTXVVXYCXZLC-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.96
Rot. Bonds5

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

7-fluoro-2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione (PubChem CID 11487947) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is 7-fluoro-2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione.

Molecular Properties

Compound Name7-fluoro-2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
PubChem CID11487947
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name7-fluoro-2-(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)c2cc(F)ccc21
InChIInChI=1S/C23H23FN2O5S/c1-3-9-23(10-4-2)16-7-5-13(24)11-15(16)20(28)19(21(23)29)22-25-17-8-6-14(27)12-18(17)32(30,31)26-22/h5-8,11-12,19,27H,3-4,9-10H2,1-2H3,(H,25,26)
InChIKeyPJMTXVVXYCXZLC-UHFFFAOYSA-N
XLogP3.96
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.96
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 7-fluoro-2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione?
The IUPAC name of 7-fluoro-2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione (CID 11487947) is 7-fluoro-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 7-fluoro-2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione?
The canonical SMILES for 7-fluoro-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)c2cc(F)ccc21.
What is the InChIKey of 7-fluoro-2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione?
The InChIKey is PJMTXVVXYCXZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c1-3-9-23(10-4-2)16-7-5-13(24)11-15(16)20(28)19(21(23)29)22-25-17-8-6-14(27)12-18(17)32(30,31)26-22/h5-8,11-12,19,27H,3-4,9-10H2,1-2H3,(H,25,26).
What are the key properties of 7-fluoro-2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione?
7-fluoro-2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione has a molecular weight of 458.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione is sourced from PubChem (CID 11487947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).