2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one

C20H14F3N3O2S2 — CID 129042422

IUPAC2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one
SMILESCSc1cncc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2=O)c1
InChIInChI=1S/C20H14F3N3O2S2/c1-29-14-8-13(9-24-10-14)26-20(27)25(18-4-2-3-5-19(18)30(26)28)11-15-16(22)6-12(21)7-17(15)23/h2-10H,11H2,1H3
InChIKeyHNBVJMOOWBAZLH-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.89
Rot. Bonds4

About 2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one

2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one (PubChem CID 129042422) has the molecular formula C20H14F3N3O2S2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one
PubChem CID129042422
Molecular FormulaC20H14F3N3O2S2
Molecular Weight449.48 g/mol
Exact Mass449.05
IUPAC Name2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one
SMILESCSc1cncc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2=O)c1
InChIInChI=1S/C20H14F3N3O2S2/c1-29-14-8-13(9-24-10-14)26-20(27)25(18-4-2-3-5-19(18)30(26)28)11-15-16(22)6-12(21)7-17(15)23/h2-10H,11H2,1H3
InChIKeyHNBVJMOOWBAZLH-UHFFFAOYSA-N
XLogP4.89
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one (CID 129042422) is 2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one is CSc1cncc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2=O)c1.
What is the InChIKey of 2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one?
The InChIKey is HNBVJMOOWBAZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S2/c1-29-14-8-13(9-24-10-14)26-20(27)25(18-4-2-3-5-19(18)30(26)28)11-15-16(22)6-12(21)7-17(15)23/h2-10H,11H2,1H3.
What are the key properties of 2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one?
2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one has a molecular weight of 449.48 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 129042422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).