5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C16H11ClFN5O3S — CID 155256284

IUPAC5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\Cc2ncco2)Nc2c(-c3ccnc(F)c3Cl)cccc21
InChIInChI=1S/C16H11ClFN5O3S/c17-13-9(4-5-20-15(13)18)10-2-1-3-11-14(10)22-16(23-27(11,24)25)21-8-12-19-6-7-26-12/h1-7H,8H2,(H2,21,22,23)
InChIKeyBMGMVLLPMYLEBE-UHFFFAOYSA-N
MW407.81 g/mol
LogP2.79
Rot. Bonds3

About 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256284) has the molecular formula C16H11ClFN5O3S and a molecular weight of 407.81 g/mol. Its IUPAC name is 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256284
Molecular FormulaC16H11ClFN5O3S
Molecular Weight407.81 g/mol
Exact Mass407.03
IUPAC Name5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\Cc2ncco2)Nc2c(-c3ccnc(F)c3Cl)cccc21
InChIInChI=1S/C16H11ClFN5O3S/c17-13-9(4-5-20-15(13)18)10-2-1-3-11-14(10)22-16(23-27(11,24)25)21-8-12-19-6-7-26-12/h1-7H,8H2,(H2,21,22,23)
InChIKeyBMGMVLLPMYLEBE-UHFFFAOYSA-N
XLogP2.79
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256284) is 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N\Cc2ncco2)Nc2c(-c3ccnc(F)c3Cl)cccc21.
What is the InChIKey of 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is BMGMVLLPMYLEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O3S/c17-13-9(4-5-20-15(13)18)10-2-1-3-11-14(10)22-16(23-27(11,24)25)21-8-12-19-6-7-26-12/h1-7H,8H2,(H2,21,22,23).
What are the key properties of 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 407.81 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).