2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole

C16H19Br2NS — CID 104632521

IUPAC2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole
SMILESBrCC(CBr)(Cc1nc2ccccc2s1)C1CCCC1
InChIInChI=1S/C16H19Br2NS/c17-10-16(11-18,12-5-1-2-6-12)9-15-19-13-7-3-4-8-14(13)20-15/h3-4,7-8,12H,1-2,5-6,9-11H2
InChIKeyXSMARUKYDTYUIB-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.81
Rot. Bonds5

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

2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole (PubChem CID 104632521) has the molecular formula C16H19Br2NS and a molecular weight of 417.21 g/mol. Its IUPAC name is 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole
PubChem CID104632521
Molecular FormulaC16H19Br2NS
Molecular Weight417.21 g/mol
Exact Mass414.96
IUPAC Name2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole
SMILESBrCC(CBr)(Cc1nc2ccccc2s1)C1CCCC1
InChIInChI=1S/C16H19Br2NS/c17-10-16(11-18,12-5-1-2-6-12)9-15-19-13-7-3-4-8-14(13)20-15/h3-4,7-8,12H,1-2,5-6,9-11H2
InChIKeyXSMARUKYDTYUIB-UHFFFAOYSA-N
XLogP5.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.81
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

2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole
CID 104632497
2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
CID 66460945
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-cyclohexylethanamine
CID 83961945
N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline
CID 164665828
2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole
CID 79819037
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole (CID 104632521) is 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole is BrCC(CBr)(Cc1nc2ccccc2s1)C1CCCC1.
What is the InChIKey of 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole?
The InChIKey is XSMARUKYDTYUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NS/c17-10-16(11-18,12-5-1-2-6-12)9-15-19-13-7-3-4-8-14(13)20-15/h3-4,7-8,12H,1-2,5-6,9-11H2.
What are the key properties of 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole?
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole has a molecular weight of 417.21 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole is sourced from PubChem (CID 104632521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).