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

C27H30F3N3O5S — CID 68872747

IUPAC[2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESCCCCC1(CCCC)C(=O)C(C2=NS(O)(O)c3cc(N)ccc3N2)=C(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C27H30F3N3O5S/c1-3-5-13-26(14-6-4-2)18-10-8-7-9-17(18)22(38-25(35)27(28,29)30)21(23(26)34)24-32-19-12-11-16(31)15-20(19)39(36,37)33-24/h7-12,15,36-37H,3-6,13-14,31H2,1-2H3,(H,32,33)
InChIKeyUQGBPTDTXHHARJ-UHFFFAOYSA-N
MW565.61 g/mol
LogP6.84
Rot. Bonds8

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

[2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68872747) has the molecular formula C27H30F3N3O5S and a molecular weight of 565.61 g/mol. Its IUPAC name is [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate
PubChem CID68872747
Molecular FormulaC27H30F3N3O5S
Molecular Weight565.61 g/mol
Exact Mass565.19
IUPAC Name[2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESCCCCC1(CCCC)C(=O)C(C2=NS(O)(O)c3cc(N)ccc3N2)=C(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C27H30F3N3O5S/c1-3-5-13-26(14-6-4-2)18-10-8-7-9-17(18)22(38-25(35)27(28,29)30)21(23(26)34)24-32-19-12-11-16(31)15-20(19)39(36,37)33-24/h7-12,15,36-37H,3-6,13-14,31H2,1-2H3,(H,32,33)
InChIKeyUQGBPTDTXHHARJ-UHFFFAOYSA-N
XLogP6.84
TPSA134.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate (CID 68872747) is [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4,4-dibutyl-3-oxonaphthalen-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)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate is CCCCC1(CCCC)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)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is UQGBPTDTXHHARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O5S/c1-3-5-13-26(14-6-4-2)18-10-8-7-9-17(18)22(38-25(35)27(28,29)30)21(23(26)34)24-32-19-12-11-16(31)15-20(19)39(36,37)33-24/h7-12,15,36-37H,3-6,13-14,31H2,1-2H3,(H,32,33).
What are the key properties of [2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate?
[2-(7-amino-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 565.61 g/mol, XLogP of 6.84, 8 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)-4,4-dibutyl-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68872747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).