7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine

C18H11ClFN3S — CID 90095540

IUPAC7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine
SMILESFc1ccc(Cl)cc1-c1ncccc1-c1ccc2c(c1)SNC=N2
InChIInChI=1S/C18H11ClFN3S/c19-12-4-5-15(20)14(9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)24-23-10-22-16/h1-10H,(H,22,23)
InChIKeyXOTFMKSPOLRFSC-UHFFFAOYSA-N
MW355.83 g/mol
LogP5.48
Rot. Bonds2

About 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine

7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine (PubChem CID 90095540) has the molecular formula C18H11ClFN3S and a molecular weight of 355.83 g/mol. Its IUPAC name is 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine
PubChem CID90095540
Molecular FormulaC18H11ClFN3S
Molecular Weight355.83 g/mol
Exact Mass355.03
IUPAC Name7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine
SMILESFc1ccc(Cl)cc1-c1ncccc1-c1ccc2c(c1)SNC=N2
InChIInChI=1S/C18H11ClFN3S/c19-12-4-5-15(20)14(9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)24-23-10-22-16/h1-10H,(H,22,23)
InChIKeyXOTFMKSPOLRFSC-UHFFFAOYSA-N
XLogP5.48
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.83
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine?
The IUPAC name of 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine (CID 90095540) is 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine.
What is the SMILES notation for 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine?
The canonical SMILES for 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine is Fc1ccc(Cl)cc1-c1ncccc1-c1ccc2c(c1)SNC=N2.
What is the InChIKey of 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine?
The InChIKey is XOTFMKSPOLRFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3S/c19-12-4-5-15(20)14(9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)24-23-10-22-16/h1-10H,(H,22,23).
What are the key properties of 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine?
7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine has a molecular weight of 355.83 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2H-1,2,4-benzothiadiazine is sourced from PubChem (CID 90095540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).