5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine

C11H6ClFN4S — CID 65450527

IUPAC5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine
SMILESFc1cccc(Nc2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C11H6ClFN4S/c12-6-4-5-7-11(17-18-16-7)10(6)15-9-3-1-2-8(13)14-9/h1-5H,(H,14,15)
InChIKeyXZJHORIEKYPHMX-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.62
Rot. Bonds2

About 5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine

5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 65450527) has the molecular formula C11H6ClFN4S and a molecular weight of 280.72 g/mol. Its IUPAC name is 5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID65450527
Molecular FormulaC11H6ClFN4S
Molecular Weight280.72 g/mol
Exact Mass280.00
IUPAC Name5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine
SMILESFc1cccc(Nc2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C11H6ClFN4S/c12-6-4-5-7-11(17-18-16-7)10(6)15-9-3-1-2-8(13)14-9/h1-5H,(H,14,15)
InChIKeyXZJHORIEKYPHMX-UHFFFAOYSA-N
XLogP3.62
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine (CID 65450527) is 5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine is Fc1cccc(Nc2c(Cl)ccc3nsnc23)n1.
What is the InChIKey of 5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is XZJHORIEKYPHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN4S/c12-6-4-5-7-11(17-18-16-7)10(6)15-9-3-1-2-8(13)14-9/h1-5H,(H,14,15).
What are the key properties of 5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 280.72 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-fluoro-2-pyridinyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65450527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).