6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C21H18F2N4O2S — CID 176764865

IUPAC6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILES[2H]c1ccc2c(c1[C@@H](C)c1ccccc1F)N/C(=N/Cc1ncccc1F)NS2(=O)=O
InChIInChI=1S/C21H18F2N4O2S/c1-13(14-6-2-3-8-16(14)22)15-7-4-10-19-20(15)26-21(27-30(19,28)29)25-12-18-17(23)9-5-11-24-18/h2-11,13H,12H2,1H3,(H2,25,26,27)/t13-/m0/s1/i7D
InChIKeyRITFEINURCUMOC-MKRHXILLSA-N
MW429.47 g/mol
LogP3.77
Rot. Bonds4

About 6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 176764865) has the molecular formula C21H18F2N4O2S and a molecular weight of 429.47 g/mol. Its IUPAC name is 6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID176764865
Molecular FormulaC21H18F2N4O2S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILES[2H]c1ccc2c(c1[C@@H](C)c1ccccc1F)N/C(=N/Cc1ncccc1F)NS2(=O)=O
InChIInChI=1S/C21H18F2N4O2S/c1-13(14-6-2-3-8-16(14)22)15-7-4-10-19-20(15)26-21(27-30(19,28)29)25-12-18-17(23)9-5-11-24-18/h2-11,13H,12H2,1H3,(H2,25,26,27)/t13-/m0/s1/i7D
InChIKeyRITFEINURCUMOC-MKRHXILLSA-N
XLogP3.77
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 176764865) is 6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is [2H]c1ccc2c(c1[C@@H](C)c1ccccc1F)N/C(=N/Cc1ncccc1F)NS2(=O)=O.
What is the InChIKey of 6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is RITFEINURCUMOC-MKRHXILLSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-13(14-6-2-3-8-16(14)22)15-7-4-10-19-20(15)26-21(27-30(19,28)29)25-12-18-17(23)9-5-11-24-18/h2-11,13H,12H2,1H3,(H2,25,26,27)/t13-/m0/s1/i7D.
What are the key properties of 6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 429.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-deuterio-5-[(1R)-1-(2-fluorophenyl)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 176764865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).