2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole

C12H6BrFN2S — CID 89429080

IUPAC2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole
SMILESFc1cccc2sc(-c3cccnc3Br)nc12
InChIInChI=1S/C12H6BrFN2S/c13-11-7(3-2-6-15-11)12-16-10-8(14)4-1-5-9(10)17-12/h1-6H
InChIKeyDBPLPYOXXLVTBY-UHFFFAOYSA-N
MW309.16 g/mol
LogP4.26
Rot. Bonds1

About 2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole

2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole (PubChem CID 89429080) has the molecular formula C12H6BrFN2S and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole
PubChem CID89429080
Molecular FormulaC12H6BrFN2S
Molecular Weight309.16 g/mol
Exact Mass307.94
IUPAC Name2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole
SMILESFc1cccc2sc(-c3cccnc3Br)nc12
InChIInChI=1S/C12H6BrFN2S/c13-11-7(3-2-6-15-11)12-16-10-8(14)4-1-5-9(10)17-12/h1-6H
InChIKeyDBPLPYOXXLVTBY-UHFFFAOYSA-N
XLogP4.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole?
The IUPAC name of 2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole (CID 89429080) is 2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole is Fc1cccc2sc(-c3cccnc3Br)nc12.
What is the InChIKey of 2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole?
The InChIKey is DBPLPYOXXLVTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN2S/c13-11-7(3-2-6-15-11)12-16-10-8(14)4-1-5-9(10)17-12/h1-6H.
What are the key properties of 2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole?
2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole has a molecular weight of 309.16 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-pyridinyl)-4-fluoro-1,3-benzothiazole is sourced from PubChem (CID 89429080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).