2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole

C15H11Cl2NS — CID 66459136

IUPAC2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
SMILESClc1ccc(C(Cl)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H11Cl2NS/c16-11-7-5-10(6-8-11)12(17)9-15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9H2
InChIKeyQNXNTWBLAIQQKZ-UHFFFAOYSA-N
MW308.23 g/mol
LogP5.47
Rot. Bonds3

About 2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole

2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole (PubChem CID 66459136) has the molecular formula C15H11Cl2NS and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
PubChem CID66459136
Molecular FormulaC15H11Cl2NS
Molecular Weight308.23 g/mol
Exact Mass307.00
IUPAC Name2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
SMILESClc1ccc(C(Cl)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H11Cl2NS/c16-11-7-5-10(6-8-11)12(17)9-15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9H2
InChIKeyQNXNTWBLAIQQKZ-UHFFFAOYSA-N
XLogP5.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.23
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-2-(4-chlorophenyl)ethyl]-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

Related Compounds

2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66459132
3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine
CID 104631916
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
CID 105169677
2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460949
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
CID 43078244
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
CID 63352973
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole (CID 66459136) is 2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole is Clc1ccc(C(Cl)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole?
The InChIKey is QNXNTWBLAIQQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NS/c16-11-7-5-10(6-8-11)12(17)9-15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9H2.
What are the key properties of 2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole?
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole has a molecular weight of 308.23 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 66459136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).