4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one

C20H12ClF3N2OS — CID 118046246

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2c(F)cccc2Cl)c2ccccc2SN1c1cc(F)ccc1F
InChIInChI=1S/C20H12ClF3N2OS/c21-14-4-3-5-15(23)13(14)11-25-17-6-1-2-7-19(17)28-26(20(25)27)18-10-12(22)8-9-16(18)24/h1-10H,11H2
InChIKeyYDMKQAGYDWNMMR-UHFFFAOYSA-N
MW420.84 g/mol
LogP6.41
Rot. Bonds3

About 4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one

4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one (PubChem CID 118046246) has the molecular formula C20H12ClF3N2OS and a molecular weight of 420.84 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one
PubChem CID118046246
Molecular FormulaC20H12ClF3N2OS
Molecular Weight420.84 g/mol
Exact Mass420.03
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2c(F)cccc2Cl)c2ccccc2SN1c1cc(F)ccc1F
InChIInChI=1S/C20H12ClF3N2OS/c21-14-4-3-5-15(23)13(14)11-25-17-6-1-2-7-19(17)28-26(20(25)27)18-10-12(22)8-9-16(18)24/h1-10H,11H2
InChIKeyYDMKQAGYDWNMMR-UHFFFAOYSA-N
XLogP6.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.84
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one
CID 90022646
10-[(2-chloro-6-fluorophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine
CID 3743905
1-[(2-chloro-6-fluorophenyl)methyl]pyrrole-2,5-dione
CID 82117290
2-(3-methylsulfanylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one
CID 90022293
4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22588606
4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one
CID 90022744
4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one
CID 129042373
4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 2151532
4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile
CID 129042285
4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one
CID 90022561
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3-methylsulfanylphenyl)-1,2,4-benzothiadiazin-3-one
CID 90022694
5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4547680

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one (CID 118046246) is 4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one is O=C1N(Cc2c(F)cccc2Cl)c2ccccc2SN1c1cc(F)ccc1F.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one?
The InChIKey is YDMKQAGYDWNMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2OS/c21-14-4-3-5-15(23)13(14)11-25-17-6-1-2-7-19(17)28-26(20(25)27)18-10-12(22)8-9-16(18)24/h1-10H,11H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one?
4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one has a molecular weight of 420.84 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 118046246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).