sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride

C25H30FN2NaO4S — CID 173119022

IUPACsodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride
SMILESCCCCC1(CCCC)C(=O)C(C2=NS(O)(O)c3ccccc3N2)=C(O)c2cc(F)ccc21.[H-].[Na+]
InChIInChI=1S/C25H29FN2O4S.Na.H/c1-3-5-13-25(14-6-4-2)18-12-11-16(26)15-17(18)22(29)21(23(25)30)24-27-19-9-7-8-10-20(19)33(31,32)28-24;;/h7-12,15,29,31-32H,3-6,13-14H2,1-2H3,(H,27,28);;/q;+1;-1
InChIKeyJQZPUIJLDQKQBM-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.96
Rot. Bonds7

About sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride

sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride (PubChem CID 173119022) has the molecular formula C25H30FN2NaO4S and a molecular weight of 496.58 g/mol. Its IUPAC name is sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride.

Molecular Properties

Compound Namesodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride
PubChem CID173119022
Molecular FormulaC25H30FN2NaO4S
Molecular Weight496.58 g/mol
Exact Mass496.18
IUPAC Namesodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride
SMILESCCCCC1(CCCC)C(=O)C(C2=NS(O)(O)c3ccccc3N2)=C(O)c2cc(F)ccc21.[H-].[Na+]
InChIInChI=1S/C25H29FN2O4S.Na.H/c1-3-5-13-25(14-6-4-2)18-12-11-16(26)15-17(18)22(29)21(23(25)30)24-27-19-9-7-8-10-20(19)33(31,32)28-24;;/h7-12,15,29,31-32H,3-6,13-14H2,1-2H3,(H,27,28);;/q;+1;-1
InChIKeyJQZPUIJLDQKQBM-UHFFFAOYSA-N
XLogP3.96
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride?
The IUPAC name of sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride (CID 173119022) is sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride.
What is the SMILES notation for sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride?
The canonical SMILES for sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride is CCCCC1(CCCC)C(=O)C(C2=NS(O)(O)c3ccccc3N2)=C(O)c2cc(F)ccc21.[H-].[Na+].
What is the InChIKey of sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride?
The InChIKey is JQZPUIJLDQKQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4S.Na.H/c1-3-5-13-25(14-6-4-2)18-12-11-16(26)15-17(18)22(29)21(23(25)30)24-27-19-9-7-8-10-20(19)33(31,32)28-24;;/h7-12,15,29,31-32H,3-6,13-14H2,1-2H3,(H,27,28);;/q;+1;-1.
What are the key properties of sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride?
sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride has a molecular weight of 496.58 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride is sourced from PubChem (CID 173119022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).