2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one

C20H14F3N3O3S2 — CID 72721180

IUPAC2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCSc1cncc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C20H14F3N3O3S2/c1-30-14-8-13(9-24-10-14)26-20(27)25(11-15-16(22)6-12(21)7-17(15)23)18-4-2-3-5-19(18)31(26,28)29/h2-10H,11H2,1H3
InChIKeyIRIQVPBCUYSQHO-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.56
Rot. Bonds4

About 2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one

2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 72721180) has the molecular formula C20H14F3N3O3S2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one
PubChem CID72721180
Molecular FormulaC20H14F3N3O3S2
Molecular Weight465.48 g/mol
Exact Mass465.04
IUPAC Name2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCSc1cncc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C20H14F3N3O3S2/c1-30-14-8-13(9-24-10-14)26-20(27)25(11-15-16(22)6-12(21)7-17(15)23)18-4-2-3-5-19(18)31(26,28)29/h2-10H,11H2,1H3
InChIKeyIRIQVPBCUYSQHO-UHFFFAOYSA-N
XLogP4.56
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

2-(5-methylsulfanyl-3-pyridinyl)-1-oxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ4,2,4-benzothiadiazin-3-one
CID 129042422
2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one
CID 72720559
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72722089
4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589323
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721987
2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one
CID 90022293
4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507352
4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22588606
2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18592035
4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 2151532
2-(4-ethylphenyl)-4-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7470827
4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721890

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one (CID 72721180) is 2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one is CSc1cncc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is IRIQVPBCUYSQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S2/c1-30-14-8-13(9-24-10-14)26-20(27)25(11-15-16(22)6-12(21)7-17(15)23)18-4-2-3-5-19(18)31(26,28)29/h2-10H,11H2,1H3.
What are the key properties of 2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 465.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfanyl-3-pyridinyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 72721180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).