2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole

C16H20ClNS — CID 66460945

IUPAC2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
SMILESClC(CCC1CCCC1)Cc1nc2ccccc2s1
InChIInChI=1S/C16H20ClNS/c17-13(10-9-12-5-1-2-6-12)11-16-18-14-7-3-4-8-15(14)19-16/h3-4,7-8,12-13H,1-2,5-6,9-11H2
InChIKeyYEOGWXSCEUQSOG-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.42
Rot. Bonds5

About 2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole

2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole (PubChem CID 66460945) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is 2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
PubChem CID66460945
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC Name2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
SMILESClC(CCC1CCCC1)Cc1nc2ccccc2s1
InChIInChI=1S/C16H20ClNS/c17-13(10-9-12-5-1-2-6-12)11-16-18-14-7-3-4-8-15(14)19-16/h3-4,7-8,12-13H,1-2,5-6,9-11H2
InChIKeyYEOGWXSCEUQSOG-UHFFFAOYSA-N
XLogP5.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.86
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
CID 63352973
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
2-(2-chloroheptyl)-1,3-benzothiazole
CID 66459330
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-cyclohexylethanamine
CID 83961945
2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole
CID 79819037
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole
CID 104632521
2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole
CID 66458933
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
N-(1,3-benzothiazol-2-ylmethyl)-3-cyclohexylpropanamide
CID 43003046
2-(1,3-benzothiazol-2-yl)-1-cyclobutylethanamine
CID 43118643

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole (CID 66460945) is 2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole is ClC(CCC1CCCC1)Cc1nc2ccccc2s1.
What is the InChIKey of 2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole?
The InChIKey is YEOGWXSCEUQSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c17-13(10-9-12-5-1-2-6-12)11-16-18-14-7-3-4-8-15(14)19-16/h3-4,7-8,12-13H,1-2,5-6,9-11H2.
What are the key properties of 2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole?
2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole has a molecular weight of 293.86 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole is sourced from PubChem (CID 66460945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).