2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one

C21H15F3N2OS2 — CID 90022293

IUPAC2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one
SMILESCSc1cccc(N2Sc3ccccc3N(Cc3c(F)cc(F)cc3F)C2=O)c1
InChIInChI=1S/C21H15F3N2OS2/c1-28-15-6-4-5-14(11-15)26-21(27)25(19-7-2-3-8-20(19)29-26)12-16-17(23)9-13(22)10-18(16)24/h2-11H,12H2,1H3
InChIKeyCHNSZBYTGZOWDR-UHFFFAOYSA-N
MW432.49 g/mol
LogP6.48
Rot. Bonds4

About 2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one

2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one (PubChem CID 90022293) has the molecular formula C21H15F3N2OS2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one
PubChem CID90022293
Molecular FormulaC21H15F3N2OS2
Molecular Weight432.49 g/mol
Exact Mass432.06
IUPAC Name2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one
SMILESCSc1cccc(N2Sc3ccccc3N(Cc3c(F)cc(F)cc3F)C2=O)c1
InChIInChI=1S/C21H15F3N2OS2/c1-28-15-6-4-5-14(11-15)26-21(27)25(19-7-2-3-8-20(19)29-26)12-16-17(23)9-13(22)10-18(16)24/h2-11H,12H2,1H3
InChIKeyCHNSZBYTGZOWDR-UHFFFAOYSA-N
XLogP6.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one (CID 90022293) is 2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one is CSc1cccc(N2Sc3ccccc3N(Cc3c(F)cc(F)cc3F)C2=O)c1.
What is the InChIKey of 2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one?
The InChIKey is CHNSZBYTGZOWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2OS2/c1-28-15-6-4-5-14(11-15)26-21(27)25(19-7-2-3-8-20(19)29-26)12-16-17(23)9-13(22)10-18(16)24/h2-11H,12H2,1H3.
What are the key properties of 2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one?
2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one has a molecular weight of 432.49 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90022293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).