5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C13H10ClFN4O2S — CID 155256442

IUPAC5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC/N=C1/Nc2c(-c3ccnc(F)c3Cl)cccc2S(=O)(=O)N1
InChIInChI=1S/C13H10ClFN4O2S/c1-16-13-18-11-8(7-5-6-17-12(15)10(7)14)3-2-4-9(11)22(20,21)19-13/h2-6H,1H3,(H2,16,18,19)
InChIKeyLZKCHXXVHIKWDL-UHFFFAOYSA-N
MW340.77 g/mol
LogP2.23
Rot. Bonds1

About 5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256442) has the molecular formula C13H10ClFN4O2S and a molecular weight of 340.77 g/mol. Its IUPAC name is 5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256442
Molecular FormulaC13H10ClFN4O2S
Molecular Weight340.77 g/mol
Exact Mass340.02
IUPAC Name5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC/N=C1/Nc2c(-c3ccnc(F)c3Cl)cccc2S(=O)(=O)N1
InChIInChI=1S/C13H10ClFN4O2S/c1-16-13-18-11-8(7-5-6-17-12(15)10(7)14)3-2-4-9(11)22(20,21)19-13/h2-6H,1H3,(H2,16,18,19)
InChIKeyLZKCHXXVHIKWDL-UHFFFAOYSA-N
XLogP2.23
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloropyridin-3-yl)sulfonyl-3,4-dihydro-2H-quinoline
CID 822466
1-(6-chloropyridin-3-yl)sulfonyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline
CID 3652897
5-(2-chlorophenyl)-7-fluoro-3-{[(3-fluoropyridin-2-yl)methyl]amino}-4H-1lambda6,2,4-benzothiadiazine-1,1-dione
CID 155256305
7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine
CID 135407016
7-chloro-1,1-dioxo-N-[(1S)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine
CID 135418279
7-chloro-1,1-dioxo-N-(pyridin-4-ylmethyl)-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135475237
US12247015, Example 12
CID 155256304
US12247015, Example 66
CID 155256511
7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 90094454
7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 90095756
6-amino-N-[5-chloro-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyridine-3-sulfonamide
CID 134306421
6-amino-N-[5-chloro-6-(2-fluoro-6-methylphenyl)-2-pyridinyl]pyridine-3-sulfonamide
CID 134306503

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256442) is 5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is C/N=C1/Nc2c(-c3ccnc(F)c3Cl)cccc2S(=O)(=O)N1.
What is the InChIKey of 5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is LZKCHXXVHIKWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O2S/c1-16-13-18-11-8(7-5-6-17-12(15)10(7)14)3-2-4-9(11)22(20,21)19-13/h2-6H,1H3,(H2,16,18,19).
What are the key properties of 5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 340.77 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluoro-4-pyridinyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).