4-(2-chloroethyl)-1,3-benzothiazole

C9H8ClNS — CID 174440026

IUPAC4-(2-chloroethyl)-1,3-benzothiazole
SMILESClCCc1cccc2scnc12
InChIInChI=1S/C9H8ClNS/c10-5-4-7-2-1-3-8-9(7)11-6-12-8/h1-3,6H,4-5H2
InChIKeyCISIPJOBHZZWEA-UHFFFAOYSA-N
MW197.69 g/mol
LogP3.08
Rot. Bonds2

About 4-(2-chloroethyl)-1,3-benzothiazole

4-(2-chloroethyl)-1,3-benzothiazole (PubChem CID 174440026) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1,3-benzothiazole
PubChem CID174440026
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name4-(2-chloroethyl)-1,3-benzothiazole
SMILESClCCc1cccc2scnc12
InChIInChI=1S/C9H8ClNS/c10-5-4-7-2-1-3-8-9(7)11-6-12-8/h1-3,6H,4-5H2
InChIKeyCISIPJOBHZZWEA-UHFFFAOYSA-N
XLogP3.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(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-(2-chloroethyl)-1,3-benzothiazole?
The IUPAC name of 4-(2-chloroethyl)-1,3-benzothiazole (CID 174440026) is 4-(2-chloroethyl)-1,3-benzothiazole.
What is the SMILES notation for 4-(2-chloroethyl)-1,3-benzothiazole?
The canonical SMILES for 4-(2-chloroethyl)-1,3-benzothiazole is ClCCc1cccc2scnc12.
What is the InChIKey of 4-(2-chloroethyl)-1,3-benzothiazole?
The InChIKey is CISIPJOBHZZWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c10-5-4-7-2-1-3-8-9(7)11-6-12-8/h1-3,6H,4-5H2.
What are the key properties of 4-(2-chloroethyl)-1,3-benzothiazole?
4-(2-chloroethyl)-1,3-benzothiazole has a molecular weight of 197.69 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1,3-benzothiazole is sourced from PubChem (CID 174440026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).