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

C17H16ClN3S — CID 3245029

IUPAC4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole
SMILESClc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12
InChIInChI=1S/C17H16ClN3S/c18-14-7-4-8-15-16(14)19-17(22-15)21-11-9-20(10-12-21)13-5-2-1-3-6-13/h1-8H,9-12H2
InChIKeyXFUSOUZKMFKPKM-UHFFFAOYSA-N
MW329.86 g/mol
LogP4.28
Rot. Bonds2

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

4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole (PubChem CID 3245029) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole
PubChem CID3245029
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole
SMILESClc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12
InChIInChI=1S/C17H16ClN3S/c18-14-7-4-8-15-16(14)19-17(22-15)21-11-9-20(10-12-21)13-5-2-1-3-6-13/h1-8H,9-12H2
InChIKeyXFUSOUZKMFKPKM-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 4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole?
The IUPAC name of 4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole (CID 3245029) is 4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole is Clc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12.
What is the InChIKey of 4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole?
The InChIKey is XFUSOUZKMFKPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c18-14-7-4-8-15-16(14)19-17(22-15)21-11-9-20(10-12-21)13-5-2-1-3-6-13/h1-8H,9-12H2.
What are the key properties of 4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole?
4-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 4-chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 3245029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).