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

C19H13ClF2N4O2S — CID 155256304

IUPAC5-(2-chloro-3-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\Cc2ncccc2F)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C19H13ClF2N4O2S/c20-17-11(4-1-6-14(17)22)12-5-2-8-16-18(12)25-19(26-29(16,27)28)24-10-15-13(21)7-3-9-23-15/h1-9H,10H2,(H2,24,25,26)
InChIKeyNRQICXBYCPNIIT-UHFFFAOYSA-N
MW434.86 g/mol
LogP3.94
Rot. Bonds3

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

5-(2-chloro-3-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256304) has the molecular formula C19H13ClF2N4O2S and a molecular weight of 434.86 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256304
Molecular FormulaC19H13ClF2N4O2S
Molecular Weight434.86 g/mol
Exact Mass434.04
IUPAC Name5-(2-chloro-3-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\Cc2ncccc2F)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C19H13ClF2N4O2S/c20-17-11(4-1-6-14(17)22)12-5-2-8-16-18(12)25-19(26-29(16,27)28)24-10-15-13(21)7-3-9-23-15/h1-9H,10H2,(H2,24,25,26)
InChIKeyNRQICXBYCPNIIT-UHFFFAOYSA-N
XLogP3.94
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 53.94
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)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256304) is 5-(2-chloro-3-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N\Cc2ncccc2F)Nc2c(-c3cccc(F)c3Cl)cccc21.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is NRQICXBYCPNIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O2S/c20-17-11(4-1-6-14(17)22)12-5-2-8-16-18(12)25-19(26-29(16,27)28)24-10-15-13(21)7-3-9-23-15/h1-9H,10H2,(H2,24,25,26).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 434.86 g/mol, XLogP of 3.94, 3 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)-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).