2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole

C15H18ClNS — CID 79819037

IUPAC2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole
SMILESClC1CCCCC(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C15H18ClNS/c16-12-6-2-1-5-11(9-12)10-15-17-13-7-3-4-8-14(13)18-15/h3-4,7-8,11-12H,1-2,5-6,9-10H2
InChIKeyFWYTZSKSXWCINU-UHFFFAOYSA-N
MW279.84 g/mol
LogP5.03
Rot. Bonds2

About 2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole

2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole (PubChem CID 79819037) has the molecular formula C15H18ClNS and a molecular weight of 279.84 g/mol. Its IUPAC name is 2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole
PubChem CID79819037
Molecular FormulaC15H18ClNS
Molecular Weight279.84 g/mol
Exact Mass279.08
IUPAC Name2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole
SMILESClC1CCCCC(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C15H18ClNS/c16-12-6-2-1-5-11(9-12)10-15-17-13-7-3-4-8-14(13)18-15/h3-4,7-8,11-12H,1-2,5-6,9-10H2
InChIKeyFWYTZSKSXWCINU-UHFFFAOYSA-N
XLogP5.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.84
LogP ≤ 55.03
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

3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67401826
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-cyclohexylethanamine
CID 83961945
2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
CID 66460945
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
2-(2-adamantylmethyl)-1,3-benzothiazole
CID 158581770
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919
1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine
CID 81025561
N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine
CID 104632079
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
N-(1,3-benzothiazol-2-ylmethyl)-3-cyclohexylpropanamide
CID 43003046
acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole
CID 143807230
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole
CID 104632521

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole (CID 79819037) is 2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole is ClC1CCCCC(Cc2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole?
The InChIKey is FWYTZSKSXWCINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNS/c16-12-6-2-1-5-11(9-12)10-15-17-13-7-3-4-8-14(13)18-15/h3-4,7-8,11-12H,1-2,5-6,9-10H2.
What are the key properties of 2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole?
2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole has a molecular weight of 279.84 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 79819037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).