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

C11H12ClN3S — CID 19885458

IUPAC4-chloro-3-piperazin-1-yl-1,2-benzothiazole
SMILESClc1cccc2snc(N3CCNCC3)c12
InChIInChI=1S/C11H12ClN3S/c12-8-2-1-3-9-10(8)11(14-16-9)15-6-4-13-5-7-15/h1-3,13H,4-7H2
InChIKeyQDMHHWVDJLVZOC-UHFFFAOYSA-N
MW253.76 g/mol
LogP2.36
Rot. Bonds1

About 4-chloro-3-piperazin-1-yl-1,2-benzothiazole

4-chloro-3-piperazin-1-yl-1,2-benzothiazole (PubChem CID 19885458) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 4-chloro-3-piperazin-1-yl-1,2-benzothiazole.

Molecular Properties

Compound Name4-chloro-3-piperazin-1-yl-1,2-benzothiazole
PubChem CID19885458
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name4-chloro-3-piperazin-1-yl-1,2-benzothiazole
SMILESClc1cccc2snc(N3CCNCC3)c12
InChIInChI=1S/C11H12ClN3S/c12-8-2-1-3-9-10(8)11(14-16-9)15-6-4-13-5-7-15/h1-3,13H,4-7H2
InChIKeyQDMHHWVDJLVZOC-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 4-chloro-3-piperazin-1-yl-1,2-benzothiazole?
The IUPAC name of 4-chloro-3-piperazin-1-yl-1,2-benzothiazole (CID 19885458) is 4-chloro-3-piperazin-1-yl-1,2-benzothiazole.
What is the SMILES notation for 4-chloro-3-piperazin-1-yl-1,2-benzothiazole?
The canonical SMILES for 4-chloro-3-piperazin-1-yl-1,2-benzothiazole is Clc1cccc2snc(N3CCNCC3)c12.
What is the InChIKey of 4-chloro-3-piperazin-1-yl-1,2-benzothiazole?
The InChIKey is QDMHHWVDJLVZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c12-8-2-1-3-9-10(8)11(14-16-9)15-6-4-13-5-7-15/h1-3,13H,4-7H2.
What are the key properties of 4-chloro-3-piperazin-1-yl-1,2-benzothiazole?
4-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 4-chloro-3-piperazin-1-yl-1,2-benzothiazole is sourced from PubChem (CID 19885458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).