4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one

C21H16ClFN2OS — CID 129042373

IUPAC4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one
SMILESCc1ccc(N2Sc3ccccc3N(c3c(F)cccc3Cl)C2=O)c(C)c1
InChIInChI=1S/C21H16ClFN2OS/c1-13-10-11-17(14(2)12-13)25-21(26)24(18-8-3-4-9-19(18)27-25)20-15(22)6-5-7-16(20)23/h3-12H,1-2H3
InChIKeyHLXUANRZTIQWEQ-UHFFFAOYSA-N
MW398.89 g/mol
LogP6.88
Rot. Bonds2

About 4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one

4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one (PubChem CID 129042373) has the molecular formula C21H16ClFN2OS and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one
PubChem CID129042373
Molecular FormulaC21H16ClFN2OS
Molecular Weight398.89 g/mol
Exact Mass398.07
IUPAC Name4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one
SMILESCc1ccc(N2Sc3ccccc3N(c3c(F)cccc3Cl)C2=O)c(C)c1
InChIInChI=1S/C21H16ClFN2OS/c1-13-10-11-17(14(2)12-13)25-21(26)24(18-8-3-4-9-19(18)27-25)20-15(22)6-5-7-16(20)23/h3-12H,1-2H3
InChIKeyHLXUANRZTIQWEQ-UHFFFAOYSA-N
XLogP6.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-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 4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one (CID 129042373) is 4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one is Cc1ccc(N2Sc3ccccc3N(c3c(F)cccc3Cl)C2=O)c(C)c1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one?
The InChIKey is HLXUANRZTIQWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2OS/c1-13-10-11-17(14(2)12-13)25-21(26)24(18-8-3-4-9-19(18)27-25)20-15(22)6-5-7-16(20)23/h3-12H,1-2H3.
What are the key properties of 4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one?
4-(2-chloro-6-fluorophenyl)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one has a molecular weight of 398.89 g/mol, XLogP of 6.88, 2 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)-2-(2,4-dimethylphenyl)-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 129042373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).