2-(azepan-2-yl)-5-chloro-1,3-benzothiazole

C13H15ClN2S — CID 64560708

IUPAC2-(azepan-2-yl)-5-chloro-1,3-benzothiazole
SMILESClc1ccc2sc(C3CCCCCN3)nc2c1
InChIInChI=1S/C13H15ClN2S/c14-9-5-6-12-11(8-9)16-13(17-12)10-4-2-1-3-7-15-10/h5-6,8,10,15H,1-4,7H2
InChIKeyQKCZPPNNGQZUMY-UHFFFAOYSA-N
MW266.80 g/mol
LogP4.15
Rot. Bonds1

About 2-(azepan-2-yl)-5-chloro-1,3-benzothiazole

2-(azepan-2-yl)-5-chloro-1,3-benzothiazole (PubChem CID 64560708) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 2-(azepan-2-yl)-5-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(azepan-2-yl)-5-chloro-1,3-benzothiazole
PubChem CID64560708
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name2-(azepan-2-yl)-5-chloro-1,3-benzothiazole
SMILESClc1ccc2sc(C3CCCCCN3)nc2c1
InChIInChI=1S/C13H15ClN2S/c14-9-5-6-12-11(8-9)16-13(17-12)10-4-2-1-3-7-15-10/h5-6,8,10,15H,1-4,7H2
InChIKeyQKCZPPNNGQZUMY-UHFFFAOYSA-N
XLogP4.15
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-5-chloro-1,3-benzothiazole?
The IUPAC name of 2-(azepan-2-yl)-5-chloro-1,3-benzothiazole (CID 64560708) is 2-(azepan-2-yl)-5-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-(azepan-2-yl)-5-chloro-1,3-benzothiazole?
The canonical SMILES for 2-(azepan-2-yl)-5-chloro-1,3-benzothiazole is Clc1ccc2sc(C3CCCCCN3)nc2c1.
What is the InChIKey of 2-(azepan-2-yl)-5-chloro-1,3-benzothiazole?
The InChIKey is QKCZPPNNGQZUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c14-9-5-6-12-11(8-9)16-13(17-12)10-4-2-1-3-7-15-10/h5-6,8,10,15H,1-4,7H2.
What are the key properties of 2-(azepan-2-yl)-5-chloro-1,3-benzothiazole?
2-(azepan-2-yl)-5-chloro-1,3-benzothiazole has a molecular weight of 266.80 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-5-chloro-1,3-benzothiazole is sourced from PubChem (CID 64560708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).