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

C16H14ClNS — CID 66458930

IUPAC2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
SMILESCc1ccccc1C(Cl)Cc1nc2ccccc2s1
InChIInChI=1S/C16H14ClNS/c1-11-6-2-3-7-12(11)13(17)10-16-18-14-8-4-5-9-15(14)19-16/h2-9,13H,10H2,1H3
InChIKeyQXXICTNBQTUFNQ-UHFFFAOYSA-N
MW287.81 g/mol
LogP5.13
Rot. Bonds3

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

2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole (PubChem CID 66458930) has the molecular formula C16H14ClNS and a molecular weight of 287.81 g/mol. Its IUPAC name is 2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
PubChem CID66458930
Molecular FormulaC16H14ClNS
Molecular Weight287.81 g/mol
Exact Mass287.05
IUPAC Name2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
SMILESCc1ccccc1C(Cl)Cc1nc2ccccc2s1
InChIInChI=1S/C16H14ClNS/c1-11-6-2-3-7-12(11)13(17)10-16-18-14-8-4-5-9-15(14)19-16/h2-9,13H,10H2,1H3
InChIKeyQXXICTNBQTUFNQ-UHFFFAOYSA-N
XLogP5.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.81
LogP ≤ 55.13
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-(2-methylphenyl)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-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460951
3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine
CID 104631907
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66459132
2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460949
2-[2-bromo-2-(5-chloro-2-methylphenyl)ethyl]-1,3-benzothiazole
CID 82890302
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine
CID 82871636
2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol
CID 79818416
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole (CID 66458930) is 2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole is Cc1ccccc1C(Cl)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole?
The InChIKey is QXXICTNBQTUFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNS/c1-11-6-2-3-7-12(11)13(17)10-16-18-14-8-4-5-9-15(14)19-16/h2-9,13H,10H2,1H3.
What are the key properties of 2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole?
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole has a molecular weight of 287.81 g/mol, XLogP of 5.13, 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-(2-methylphenyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 66458930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).