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

C18H13ClFN5O2S — CID 155256511

IUPAC5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\Cc2ncccn2)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C18H13ClFN5O2S/c19-16-11(4-1-6-13(16)20)12-5-2-7-14-17(12)24-18(25-28(14,26)27)23-10-15-21-8-3-9-22-15/h1-9H,10H2,(H2,23,24,25)
InChIKeyLRVNKLURWUFNKJ-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.20
Rot. Bonds3

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

5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256511) has the molecular formula C18H13ClFN5O2S and a molecular weight of 417.85 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256511
Molecular FormulaC18H13ClFN5O2S
Molecular Weight417.85 g/mol
Exact Mass417.05
IUPAC Name5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\Cc2ncccn2)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C18H13ClFN5O2S/c19-16-11(4-1-6-13(16)20)12-5-2-7-14-17(12)24-18(25-28(14,26)27)23-10-15-21-8-3-9-22-15/h1-9H,10H2,(H2,23,24,25)
InChIKeyLRVNKLURWUFNKJ-UHFFFAOYSA-N
XLogP3.20
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256511) is 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N\Cc2ncccn2)Nc2c(-c3cccc(F)c3Cl)cccc21.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is LRVNKLURWUFNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O2S/c19-16-11(4-1-6-13(16)20)12-5-2-7-14-17(12)24-18(25-28(14,26)27)23-10-15-21-8-3-9-22-15/h1-9H,10H2,(H2,23,24,25).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 417.85 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(pyrimidin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).