5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

C20H16ClFN4O2S — CID 155256428

IUPAC5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\CCc2ccccn2)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C20H16ClFN4O2S/c21-18-14(6-3-8-16(18)22)15-7-4-9-17-19(15)25-20(26-29(17,27)28)24-12-10-13-5-1-2-11-23-13/h1-9,11H,10,12H2,(H2,24,25,26)
InChIKeySETDXBSRAIDOTJ-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.84
Rot. Bonds4

About 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256428) has the molecular formula C20H16ClFN4O2S and a molecular weight of 430.89 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256428
Molecular FormulaC20H16ClFN4O2S
Molecular Weight430.89 g/mol
Exact Mass430.07
IUPAC Name5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\CCc2ccccn2)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C20H16ClFN4O2S/c21-18-14(6-3-8-16(18)22)15-7-4-9-17-19(15)25-20(26-29(17,27)28)24-12-10-13-5-1-2-11-23-13/h1-9,11H,10,12H2,(H2,24,25,26)
InChIKeySETDXBSRAIDOTJ-UHFFFAOYSA-N
XLogP3.84
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256428) is 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N\CCc2ccccn2)Nc2c(-c3cccc(F)c3Cl)cccc21.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is SETDXBSRAIDOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S/c21-18-14(6-3-8-16(18)22)15-7-4-9-17-19(15)25-20(26-29(17,27)28)24-12-10-13-5-1-2-11-23-13/h1-9,11H,10,12H2,(H2,24,25,26).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 430.89 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).