5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine

C22H20ClN3O2S — CID 176973807

IUPAC5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine
SMILESCCOc1ccccc1C/N=C1\NSc2cccc(Oc3ccccc3Cl)c2N1
InChIInChI=1S/C22H20ClN3O2S/c1-2-27-17-10-5-3-8-15(17)14-24-22-25-21-19(12-7-13-20(21)29-26-22)28-18-11-6-4-9-16(18)23/h3-13H,2,14H2,1H3,(H2,24,25,26)
InChIKeyNMVKZHWSWAFLTF-UHFFFAOYSA-N
MW425.94 g/mol
LogP6.11
Rot. Bonds6

About 5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine

5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine (PubChem CID 176973807) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine
PubChem CID176973807
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine
SMILESCCOc1ccccc1C/N=C1\NSc2cccc(Oc3ccccc3Cl)c2N1
InChIInChI=1S/C22H20ClN3O2S/c1-2-27-17-10-5-3-8-15(17)14-24-22-25-21-19(12-7-13-20(21)29-26-22)28-18-11-6-4-9-16(18)23/h3-13H,2,14H2,1H3,(H2,24,25,26)
InChIKeyNMVKZHWSWAFLTF-UHFFFAOYSA-N
XLogP6.11
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine (CID 176973807) is 5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine is CCOc1ccccc1C/N=C1\NSc2cccc(Oc3ccccc3Cl)c2N1.
What is the InChIKey of 5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine?
The InChIKey is NMVKZHWSWAFLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-2-27-17-10-5-3-8-15(17)14-24-22-25-21-19(12-7-13-20(21)29-26-22)28-18-11-6-4-9-16(18)23/h3-13H,2,14H2,1H3,(H2,24,25,26).
What are the key properties of 5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine?
5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine has a molecular weight of 425.94 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenoxy)-N-[(2-ethoxyphenyl)methyl]-4H-1,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 176973807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).