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

C16H11ClFN5OS — CID 155266427

IUPAC5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
SMILESFc1nccc(-c2cccc3c2N/C(=N/Cc2ncco2)NS3)c1Cl
InChIInChI=1S/C16H11ClFN5OS/c17-13-9(4-5-20-15(13)18)10-2-1-3-11-14(10)22-16(23-25-11)21-8-12-19-6-7-24-12/h1-7H,8H2,(H2,21,22,23)
InChIKeyVRVQUOUQTQMUKC-UHFFFAOYSA-N
MW375.82 g/mol
LogP4.11
Rot. Bonds3

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

5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine (PubChem CID 155266427) has the molecular formula C16H11ClFN5OS and a molecular weight of 375.82 g/mol. Its IUPAC name is 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
PubChem CID155266427
Molecular FormulaC16H11ClFN5OS
Molecular Weight375.82 g/mol
Exact Mass375.04
IUPAC Name5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
SMILESFc1nccc(-c2cccc3c2N/C(=N/Cc2ncco2)NS3)c1Cl
InChIInChI=1S/C16H11ClFN5OS/c17-13-9(4-5-20-15(13)18)10-2-1-3-11-14(10)22-16(23-25-11)21-8-12-19-6-7-24-12/h1-7H,8H2,(H2,21,22,23)
InChIKeyVRVQUOUQTQMUKC-UHFFFAOYSA-N
XLogP4.11
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine (CID 155266427) is 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine is Fc1nccc(-c2cccc3c2N/C(=N/Cc2ncco2)NS3)c1Cl.
What is the InChIKey of 5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The InChIKey is VRVQUOUQTQMUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5OS/c17-13-9(4-5-20-15(13)18)10-2-1-3-11-14(10)22-16(23-25-11)21-8-12-19-6-7-24-12/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)-4H-1,2,4-benzothiadiazin-3-imine?
5-(3-chloro-2-fluoro-4-pyridinyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine has a molecular weight of 375.82 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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)-4H-1,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155266427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).