2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole

C16H18ClNS — CID 66461747

IUPAC2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole
SMILESClC(Cc1nc2ccccc2s1)C1CC2CCC1C2
InChIInChI=1S/C16H18ClNS/c17-13(12-8-10-5-6-11(12)7-10)9-16-18-14-3-1-2-4-15(14)19-16/h1-4,10-13H,5-9H2
InChIKeySVRAEPNIGIWNKY-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.88
Rot. Bonds3

About 2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole

2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole (PubChem CID 66461747) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole
PubChem CID66461747
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole
SMILESClC(Cc1nc2ccccc2s1)C1CC2CCC1C2
InChIInChI=1S/C16H18ClNS/c17-13(12-8-10-5-6-11(12)7-10)9-16-18-14-3-1-2-4-15(14)19-16/h1-4,10-13H,5-9H2
InChIKeySVRAEPNIGIWNKY-UHFFFAOYSA-N
XLogP4.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(2-bicyclo[2.2.1]heptanyl)-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

Related Compounds

2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
CID 63352973
2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole
CID 66461046
3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 2401628
N-(1,3-benzothiazol-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 61309719
2-(2-adamantylmethyl)-1,3-benzothiazole
CID 158581770
2-(1,3-benzothiazol-2-yl)-1-(2-methylcyclopropyl)ethanol
CID 66460874
2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
CID 66460945
2-(1,3-benzothiazol-2-yl)-1-(2-methylcyclopentyl)ethanol
CID 107186155
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole
CID 66461547
2-(1,3-benzothiazol-2-yl)-1-cyclobutylethanamine
CID 43118643

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole (CID 66461747) is 2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole is ClC(Cc1nc2ccccc2s1)C1CC2CCC1C2.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole?
The InChIKey is SVRAEPNIGIWNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c17-13(12-8-10-5-6-11(12)7-10)9-16-18-14-3-1-2-4-15(14)19-16/h1-4,10-13H,5-9H2.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole?
2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole has a molecular weight of 291.85 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole is sourced from PubChem (CID 66461747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).