2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole

C13H16BrNS — CID 104632449

IUPAC2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
SMILESCCC(C)(CBr)Cc1nc2ccccc2s1
InChIInChI=1S/C13H16BrNS/c1-3-13(2,9-14)8-12-15-10-6-4-5-7-11(10)16-12/h4-7H,3,8-9H2,1-2H3
InChIKeyUORFDQFKDGJQQF-UHFFFAOYSA-N
MW298.25 g/mol
LogP4.65
Rot. Bonds4

About 2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole

2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole (PubChem CID 104632449) has the molecular formula C13H16BrNS and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
PubChem CID104632449
Molecular FormulaC13H16BrNS
Molecular Weight298.25 g/mol
Exact Mass297.02
IUPAC Name2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
SMILESCCC(C)(CBr)Cc1nc2ccccc2s1
InChIInChI=1S/C13H16BrNS/c1-3-13(2,9-14)8-12-15-10-6-4-5-7-11(10)16-12/h4-7H,3,8-9H2,1-2H3
InChIKeyUORFDQFKDGJQQF-UHFFFAOYSA-N
XLogP4.65
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
CID 7129228
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole
CID 104632497
(3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide
CID 29195645
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol
CID 81411411
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750
1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol
CID 113493284
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole
CID 104632521
3-(1,3-benzothiazol-2-ylmethyl)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 17393194

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole (CID 104632449) is 2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole is CCC(C)(CBr)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole?
The InChIKey is UORFDQFKDGJQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNS/c1-3-13(2,9-14)8-12-15-10-6-4-5-7-11(10)16-12/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole?
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole has a molecular weight of 298.25 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole is sourced from PubChem (CID 104632449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).