[2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate

C25H26F3N3O5S — CID 68872291

IUPAC[2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESCCCC1(CCC)C(=O)C(C2=NS(O)(O)c3cc(N)ccc3N2)=C(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C25H26F3N3O5S/c1-3-11-24(12-4-2)16-8-6-5-7-15(16)20(36-23(33)25(26,27)28)19(21(24)32)22-30-17-10-9-14(29)13-18(17)37(34,35)31-22/h5-10,13,34-35H,3-4,11-12,29H2,1-2H3,(H,30,31)
InChIKeyNELFROCLNOQQLF-UHFFFAOYSA-N
MW537.56 g/mol
LogP6.05
Rot. Bonds6

About [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate

[2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68872291) has the molecular formula C25H26F3N3O5S and a molecular weight of 537.56 g/mol. Its IUPAC name is [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate
PubChem CID68872291
Molecular FormulaC25H26F3N3O5S
Molecular Weight537.56 g/mol
Exact Mass537.15
IUPAC Name[2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESCCCC1(CCC)C(=O)C(C2=NS(O)(O)c3cc(N)ccc3N2)=C(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C25H26F3N3O5S/c1-3-11-24(12-4-2)16-8-6-5-7-15(16)20(36-23(33)25(26,27)28)19(21(24)32)22-30-17-10-9-14(29)13-18(17)37(34,35)31-22/h5-10,13,34-35H,3-4,11-12,29H2,1-2H3,(H,30,31)
InChIKeyNELFROCLNOQQLF-UHFFFAOYSA-N
XLogP6.05
TPSA134.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate (CID 68872291) is [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate is CCCC1(CCC)C(=O)C(C2=NS(O)(O)c3cc(N)ccc3N2)=C(OC(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is NELFROCLNOQQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5S/c1-3-11-24(12-4-2)16-8-6-5-7-15(16)20(36-23(33)25(26,27)28)19(21(24)32)22-30-17-10-9-14(29)13-18(17)37(34,35)31-22/h5-10,13,34-35H,3-4,11-12,29H2,1-2H3,(H,30,31).
What are the key properties of [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate?
[2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 537.56 g/mol, XLogP of 6.05, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-3-oxo-4,4-dipropylnaphthalen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68872291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).