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

C22H18F2N2O2S2 — CID 90022694

IUPAC4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one
SMILESCOc1cc(F)c(CN2C(=O)N(c3cccc(SC)c3)Sc3ccccc32)c(F)c1
InChIInChI=1S/C22H18F2N2O2S2/c1-28-15-11-18(23)17(19(24)12-15)13-25-20-8-3-4-9-21(20)30-26(22(25)27)14-6-5-7-16(10-14)29-2/h3-12H,13H2,1-2H3
InChIKeyUGGZVYUQBSLMJQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.35
Rot. Bonds5

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

4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one (PubChem CID 90022694) has the molecular formula C22H18F2N2O2S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one
PubChem CID90022694
Molecular FormulaC22H18F2N2O2S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one
SMILESCOc1cc(F)c(CN2C(=O)N(c3cccc(SC)c3)Sc3ccccc32)c(F)c1
InChIInChI=1S/C22H18F2N2O2S2/c1-28-15-11-18(23)17(19(24)12-15)13-25-20-8-3-4-9-21(20)30-26(22(25)27)14-6-5-7-16(10-14)29-2/h3-12H,13H2,1-2H3
InChIKeyUGGZVYUQBSLMJQ-UHFFFAOYSA-N
XLogP6.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one (CID 90022694) is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one is COc1cc(F)c(CN2C(=O)N(c3cccc(SC)c3)Sc3ccccc32)c(F)c1.
What is the InChIKey of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one?
The InChIKey is UGGZVYUQBSLMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2S2/c1-28-15-11-18(23)17(19(24)12-15)13-25-20-8-3-4-9-21(20)30-26(22(25)27)14-6-5-7-16(10-14)29-2/h3-12H,13H2,1-2H3.
What are the key properties of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one?
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one has a molecular weight of 444.53 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90022694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).