2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H16F2N2O3S — CID 18592035

IUPAC2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)cc1F
InChIInChI=1S/C21H16F2N2O3S/c1-14-10-11-16(12-18(14)23)25-21(26)24(13-15-6-2-3-7-17(15)22)19-8-4-5-9-20(19)29(25,27)28/h2-12H,13H2,1H3
InChIKeyWCLSIMJWONJDJV-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.61
Rot. Bonds3

About 2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 18592035) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID18592035
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC Name2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)cc1F
InChIInChI=1S/C21H16F2N2O3S/c1-14-10-11-16(12-18(14)23)25-21(26)24(13-15-6-2-3-7-17(15)22)19-8-4-5-9-20(19)29(25,27)28/h2-12H,13H2,1H3
InChIKeyWCLSIMJWONJDJV-UHFFFAOYSA-N
XLogP4.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 18592035) is 2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is Cc1ccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is WCLSIMJWONJDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c1-14-10-11-16(12-18(14)23)25-21(26)24(13-15-6-2-3-7-17(15)22)19-8-4-5-9-20(19)29(25,27)28/h2-12H,13H2,1H3.
What are the key properties of 2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 414.43 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 18592035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).