5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine

C22H19ClFN3OS — CID 155266416

IUPAC5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine
SMILESCOc1ccccc1CC/N=C1\NSc2cccc(-c3cccc(F)c3Cl)c2N1
InChIInChI=1S/C22H19ClFN3OS/c1-28-18-10-3-2-6-14(18)12-13-25-22-26-21-16(8-5-11-19(21)29-27-22)15-7-4-9-17(24)20(15)23/h2-11H,12-13H2,1H3,(H2,25,26,27)
InChIKeyKFGCTYWIFDHANY-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.78
Rot. Bonds5

About 5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine

5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine (PubChem CID 155266416) has the molecular formula C22H19ClFN3OS and a molecular weight of 427.93 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine
PubChem CID155266416
Molecular FormulaC22H19ClFN3OS
Molecular Weight427.93 g/mol
Exact Mass427.09
IUPAC Name5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine
SMILESCOc1ccccc1CC/N=C1\NSc2cccc(-c3cccc(F)c3Cl)c2N1
InChIInChI=1S/C22H19ClFN3OS/c1-28-18-10-3-2-6-14(18)12-13-25-22-26-21-16(8-5-11-19(21)29-27-22)15-7-4-9-17(24)20(15)23/h2-11H,12-13H2,1H3,(H2,25,26,27)
InChIKeyKFGCTYWIFDHANY-UHFFFAOYSA-N
XLogP5.78
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine (CID 155266416) is 5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine is COc1ccccc1CC/N=C1\NSc2cccc(-c3cccc(F)c3Cl)c2N1.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine?
The InChIKey is KFGCTYWIFDHANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3OS/c1-28-18-10-3-2-6-14(18)12-13-25-22-26-21-16(8-5-11-19(21)29-27-22)15-7-4-9-17(24)20(15)23/h2-11H,12-13H2,1H3,(H2,25,26,27).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine has a molecular weight of 427.93 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4H-1,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155266416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).