4-bromo-6,7-difluoro-1,3-benzothiazole

C7H2BrF2NS — CID 141197451

IUPAC4-bromo-6,7-difluoro-1,3-benzothiazole
SMILESFc1cc(Br)c2ncsc2c1F
InChIInChI=1S/C7H2BrF2NS/c8-3-1-4(9)5(10)7-6(3)11-2-12-7/h1-2H
InChIKeyYUPHZJNDPCXANJ-UHFFFAOYSA-N
MW250.07 g/mol
LogP3.34
Rot. Bonds

About 4-bromo-6,7-difluoro-1,3-benzothiazole

4-bromo-6,7-difluoro-1,3-benzothiazole (PubChem CID 141197451) has the molecular formula C7H2BrF2NS and a molecular weight of 250.07 g/mol. Its IUPAC name is 4-bromo-6,7-difluoro-1,3-benzothiazole.

Molecular Properties

Compound Name4-bromo-6,7-difluoro-1,3-benzothiazole
PubChem CID141197451
Molecular FormulaC7H2BrF2NS
Molecular Weight250.07 g/mol
Exact Mass248.91
IUPAC Name4-bromo-6,7-difluoro-1,3-benzothiazole
SMILESFc1cc(Br)c2ncsc2c1F
InChIInChI=1S/C7H2BrF2NS/c8-3-1-4(9)5(10)7-6(3)11-2-12-7/h1-2H
InChIKeyYUPHZJNDPCXANJ-UHFFFAOYSA-N
XLogP3.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6,7-difluoro-1,3-benzothiazole?
The IUPAC name of 4-bromo-6,7-difluoro-1,3-benzothiazole (CID 141197451) is 4-bromo-6,7-difluoro-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-6,7-difluoro-1,3-benzothiazole?
The canonical SMILES for 4-bromo-6,7-difluoro-1,3-benzothiazole is Fc1cc(Br)c2ncsc2c1F.
What is the InChIKey of 4-bromo-6,7-difluoro-1,3-benzothiazole?
The InChIKey is YUPHZJNDPCXANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF2NS/c8-3-1-4(9)5(10)7-6(3)11-2-12-7/h1-2H.
What are the key properties of 4-bromo-6,7-difluoro-1,3-benzothiazole?
4-bromo-6,7-difluoro-1,3-benzothiazole has a molecular weight of 250.07 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6,7-difluoro-1,3-benzothiazole is sourced from PubChem (CID 141197451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).