5-chloro-3-piperazin-1-yl-1,2-benzothiazole

C11H12ClN3S — CID 71314805

IUPAC5-chloro-3-piperazin-1-yl-1,2-benzothiazole
SMILESClc1ccc2snc(N3CCNCC3)c2c1
InChIInChI=1S/C11H12ClN3S/c12-8-1-2-10-9(7-8)11(14-16-10)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
InChIKeyJKDFFXCLXIRDAK-UHFFFAOYSA-N
MW253.76 g/mol
LogP2.36
Rot. Bonds1

About 5-chloro-3-piperazin-1-yl-1,2-benzothiazole

5-chloro-3-piperazin-1-yl-1,2-benzothiazole (PubChem CID 71314805) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 5-chloro-3-piperazin-1-yl-1,2-benzothiazole.

Molecular Properties

Compound Name5-chloro-3-piperazin-1-yl-1,2-benzothiazole
PubChem CID71314805
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name5-chloro-3-piperazin-1-yl-1,2-benzothiazole
SMILESClc1ccc2snc(N3CCNCC3)c2c1
InChIInChI=1S/C11H12ClN3S/c12-8-1-2-10-9(7-8)11(14-16-10)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
InChIKeyJKDFFXCLXIRDAK-UHFFFAOYSA-N
XLogP2.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-piperazin-1-yl-1,2-benzothiazole?
The IUPAC name of 5-chloro-3-piperazin-1-yl-1,2-benzothiazole (CID 71314805) is 5-chloro-3-piperazin-1-yl-1,2-benzothiazole.
What is the SMILES notation for 5-chloro-3-piperazin-1-yl-1,2-benzothiazole?
The canonical SMILES for 5-chloro-3-piperazin-1-yl-1,2-benzothiazole is Clc1ccc2snc(N3CCNCC3)c2c1.
What is the InChIKey of 5-chloro-3-piperazin-1-yl-1,2-benzothiazole?
The InChIKey is JKDFFXCLXIRDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c12-8-1-2-10-9(7-8)11(14-16-10)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2.
What are the key properties of 5-chloro-3-piperazin-1-yl-1,2-benzothiazole?
5-chloro-3-piperazin-1-yl-1,2-benzothiazole has a molecular weight of 253.76 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-piperazin-1-yl-1,2-benzothiazole is sourced from PubChem (CID 71314805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).