2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole

C8H4Br2FNS — CID 142338304

IUPAC2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole
SMILESFc1cc2nc(Br)sc2cc1CBr
InChIInChI=1S/C8H4Br2FNS/c9-3-4-1-7-6(2-5(4)11)12-8(10)13-7/h1-2H,3H2
InChIKeyZBGSUMCCCBXJPG-UHFFFAOYSA-N
MW325.00 g/mol
LogP4.09
Rot. Bonds1

About 2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole

2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole (PubChem CID 142338304) has the molecular formula C8H4Br2FNS and a molecular weight of 325.00 g/mol. Its IUPAC name is 2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole
PubChem CID142338304
Molecular FormulaC8H4Br2FNS
Molecular Weight325.00 g/mol
Exact Mass322.84
IUPAC Name2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole
SMILESFc1cc2nc(Br)sc2cc1CBr
InChIInChI=1S/C8H4Br2FNS/c9-3-4-1-7-6(2-5(4)11)12-8(10)13-7/h1-2H,3H2
InChIKeyZBGSUMCCCBXJPG-UHFFFAOYSA-N
XLogP4.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.00
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol
CID 139533331
2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol
CID 178075985
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
1-(bromomethyl)-2,4-difluoro-5-propan-2-ylbenzene
CID 152963520
1-(bromomethyl)-5-ethyl-2,4-difluorobenzene
CID 148681980
1-(bromomethyl)-2,5-difluoro-4-iodobenzene
CID 131263553
5,6-difluoro-1,3-benzothiazole-2-carbonitrile
CID 10845540
6-(bromomethyl)-2-fluoro-1-benzothiophene-5-carbaldehyde
CID 130866141
1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene
CID 122237187
2-(carboxymethyl)-6-fluoro-1,3-benzothiazole-5-carboxylic acid
CID 118234147
2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol
CID 131059826
6-(bromomethyl)-2-methylsulfanyl-1-benzothiophen-5-amine
CID 130866427

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole?
The IUPAC name of 2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole (CID 142338304) is 2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole is Fc1cc2nc(Br)sc2cc1CBr.
What is the InChIKey of 2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole?
The InChIKey is ZBGSUMCCCBXJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2FNS/c9-3-4-1-7-6(2-5(4)11)12-8(10)13-7/h1-2H,3H2.
What are the key properties of 2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole?
2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole has a molecular weight of 325.00 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(bromomethyl)-5-fluoro-1,3-benzothiazole is sourced from PubChem (CID 142338304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).