2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole

C17H20BrNS — CID 66461046

IUPAC2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole
SMILESBrC(Cc1nc2ccccc2s1)CC1CC2CCC1C2
InChIInChI=1S/C17H20BrNS/c18-14(9-13-8-11-5-6-12(13)7-11)10-17-19-15-3-1-2-4-16(15)20-17/h1-4,11-14H,5-10H2
InChIKeyZSHFRMXUTXEBED-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.43
Rot. Bonds4

About 2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole

2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole (PubChem CID 66461046) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole
PubChem CID66461046
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole
SMILESBrC(Cc1nc2ccccc2s1)CC1CC2CCC1C2
InChIInChI=1S/C17H20BrNS/c18-14(9-13-8-11-5-6-12(13)7-11)10-17-19-15-3-1-2-4-16(15)20-17/h1-4,11-14H,5-10H2
InChIKeyZSHFRMXUTXEBED-UHFFFAOYSA-N
XLogP5.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.43
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-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole
CID 66461747
N-(1,3-benzothiazol-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 61309719
2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
CID 63352973
N-(1,3-benzothiazol-2-yl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 4815545
2-(2-adamantylmethyl)-1,3-benzothiazole
CID 158581770
1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylbenzimidazol-2-yl)propan-2-ol
CID 115818459
2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole
CID 66459032
3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 2401628
2-(1,3-benzothiazol-2-yl)-1-cyclobutylethanamine
CID 43118643
2-(1,3-benzothiazol-2-yl)-1-(2-methylcyclopropyl)ethanol
CID 66460874
2-(1,3-benzothiazol-2-yl)-1-(2-methylcyclopentyl)ethanol
CID 107186155
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98785876

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole (CID 66461046) is 2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole is BrC(Cc1nc2ccccc2s1)CC1CC2CCC1C2.
What is the InChIKey of 2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole?
The InChIKey is ZSHFRMXUTXEBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c18-14(9-13-8-11-5-6-12(13)7-11)10-17-19-15-3-1-2-4-16(15)20-17/h1-4,11-14H,5-10H2.
What are the key properties of 2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole?
2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole has a molecular weight of 350.33 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole is sourced from PubChem (CID 66461046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).