6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole

C17H16ClN3S — CID 3242197

IUPAC6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole
SMILESClc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1
InChIInChI=1S/C17H16ClN3S/c18-13-6-7-15-16(12-13)22-17(19-15)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyHEDWETQQXGZNDG-UHFFFAOYSA-N
MW329.86 g/mol
LogP4.28
Rot. Bonds2

About 6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole

6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole (PubChem CID 3242197) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole
PubChem CID3242197
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole
SMILESClc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1
InChIInChI=1S/C17H16ClN3S/c18-13-6-7-15-16(12-13)22-17(19-15)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyHEDWETQQXGZNDG-UHFFFAOYSA-N
XLogP4.28
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole (CID 3242197) is 6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole is Clc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1.
What is the InChIKey of 6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole?
The InChIKey is HEDWETQQXGZNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c18-13-6-7-15-16(12-13)22-17(19-15)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2.
What are the key properties of 6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole?
6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole has a molecular weight of 329.86 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 3242197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).