7-bromo-2-(chloromethyl)-1,3-benzothiazole

C8H5BrClNS — CID 91810940

IUPAC7-bromo-2-(chloromethyl)-1,3-benzothiazole
SMILESClCc1nc2cccc(Br)c2s1
InChIInChI=1S/C8H5BrClNS/c9-5-2-1-3-6-8(5)12-7(4-10)11-6/h1-3H,4H2
InChIKeyNWCKKFUGAURTQN-UHFFFAOYSA-N
MW262.56 g/mol
LogP3.80
Rot. Bonds1

About 7-bromo-2-(chloromethyl)-1,3-benzothiazole

7-bromo-2-(chloromethyl)-1,3-benzothiazole (PubChem CID 91810940) has the molecular formula C8H5BrClNS and a molecular weight of 262.56 g/mol. Its IUPAC name is 7-bromo-2-(chloromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-bromo-2-(chloromethyl)-1,3-benzothiazole
PubChem CID91810940
Molecular FormulaC8H5BrClNS
Molecular Weight262.56 g/mol
Exact Mass260.90
IUPAC Name7-bromo-2-(chloromethyl)-1,3-benzothiazole
SMILESClCc1nc2cccc(Br)c2s1
InChIInChI=1S/C8H5BrClNS/c9-5-2-1-3-6-8(5)12-7(4-10)11-6/h1-3H,4H2
InChIKeyNWCKKFUGAURTQN-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
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 7-bromo-2-(chloromethyl)-1,3-benzothiazole?
The IUPAC name of 7-bromo-2-(chloromethyl)-1,3-benzothiazole (CID 91810940) is 7-bromo-2-(chloromethyl)-1,3-benzothiazole.
What is the SMILES notation for 7-bromo-2-(chloromethyl)-1,3-benzothiazole?
The canonical SMILES for 7-bromo-2-(chloromethyl)-1,3-benzothiazole is ClCc1nc2cccc(Br)c2s1.
What is the InChIKey of 7-bromo-2-(chloromethyl)-1,3-benzothiazole?
The InChIKey is NWCKKFUGAURTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNS/c9-5-2-1-3-6-8(5)12-7(4-10)11-6/h1-3H,4H2.
What are the key properties of 7-bromo-2-(chloromethyl)-1,3-benzothiazole?
7-bromo-2-(chloromethyl)-1,3-benzothiazole has a molecular weight of 262.56 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(chloromethyl)-1,3-benzothiazole is sourced from PubChem (CID 91810940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).