4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole

C9H6BrCl2NS — CID 130114164

IUPAC4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole
SMILESClCCc1nc2c(Br)cc(Cl)cc2s1
InChIInChI=1S/C9H6BrCl2NS/c10-6-3-5(12)4-7-9(6)13-8(14-7)1-2-11/h3-4H,1-2H2
InChIKeyPYOPKJFIQISWFL-UHFFFAOYSA-N
MW311.03 g/mol
LogP4.49
Rot. Bonds2

About 4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole

4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole (PubChem CID 130114164) has the molecular formula C9H6BrCl2NS and a molecular weight of 311.03 g/mol. Its IUPAC name is 4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole
PubChem CID130114164
Molecular FormulaC9H6BrCl2NS
Molecular Weight311.03 g/mol
Exact Mass308.88
IUPAC Name4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole
SMILESClCCc1nc2c(Br)cc(Cl)cc2s1
InChIInChI=1S/C9H6BrCl2NS/c10-6-3-5(12)4-7-9(6)13-8(14-7)1-2-11/h3-4H,1-2H2
InChIKeyPYOPKJFIQISWFL-UHFFFAOYSA-N
XLogP4.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.03
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-6-chloro-2-(2-chloroethyl)-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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole?
The IUPAC name of 4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole (CID 130114164) is 4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole?
The canonical SMILES for 4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole is ClCCc1nc2c(Br)cc(Cl)cc2s1.
What is the InChIKey of 4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole?
The InChIKey is PYOPKJFIQISWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrCl2NS/c10-6-3-5(12)4-7-9(6)13-8(14-7)1-2-11/h3-4H,1-2H2.
What are the key properties of 4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole?
4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole has a molecular weight of 311.03 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-chloro-2-(2-chloroethyl)-1,3-benzothiazole is sourced from PubChem (CID 130114164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).