2-(bromomethyl)-5-chloro-1,3-benzothiazole

C8H5BrClNS — CID 15292313

IUPAC2-(bromomethyl)-5-chloro-1,3-benzothiazole
SMILESClc1ccc2sc(CBr)nc2c1
InChIInChI=1S/C8H5BrClNS/c9-4-8-11-6-3-5(10)1-2-7(6)12-8/h1-3H,4H2
InChIKeyICZQQYOEDNQIAD-UHFFFAOYSA-N
MW262.56 g/mol
LogP3.84
Rot. Bonds1

About 2-(bromomethyl)-5-chloro-1,3-benzothiazole

2-(bromomethyl)-5-chloro-1,3-benzothiazole (PubChem CID 15292313) has the molecular formula C8H5BrClNS and a molecular weight of 262.56 g/mol. Its IUPAC name is 2-(bromomethyl)-5-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(bromomethyl)-5-chloro-1,3-benzothiazole
PubChem CID15292313
Molecular FormulaC8H5BrClNS
Molecular Weight262.56 g/mol
Exact Mass260.90
IUPAC Name2-(bromomethyl)-5-chloro-1,3-benzothiazole
SMILESClc1ccc2sc(CBr)nc2c1
InChIInChI=1S/C8H5BrClNS/c9-4-8-11-6-3-5(10)1-2-7(6)12-8/h1-3H,4H2
InChIKeyICZQQYOEDNQIAD-UHFFFAOYSA-N
XLogP3.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-chloro-1,3-benzothiazole?
The IUPAC name of 2-(bromomethyl)-5-chloro-1,3-benzothiazole (CID 15292313) is 2-(bromomethyl)-5-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-(bromomethyl)-5-chloro-1,3-benzothiazole?
The canonical SMILES for 2-(bromomethyl)-5-chloro-1,3-benzothiazole is Clc1ccc2sc(CBr)nc2c1.
What is the InChIKey of 2-(bromomethyl)-5-chloro-1,3-benzothiazole?
The InChIKey is ICZQQYOEDNQIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNS/c9-4-8-11-6-3-5(10)1-2-7(6)12-8/h1-3H,4H2.
What are the key properties of 2-(bromomethyl)-5-chloro-1,3-benzothiazole?
2-(bromomethyl)-5-chloro-1,3-benzothiazole has a molecular weight of 262.56 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-chloro-1,3-benzothiazole is sourced from PubChem (CID 15292313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).