2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole

C25H22ClN5S — CID 71453557

IUPAC2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole
SMILESClc1ccc(-c2nc3sc4ccccc4n3c2CN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C25H22ClN5S/c26-19-10-8-18(9-11-19)24-21(31-20-5-1-2-6-22(20)32-25(31)28-24)17-29-13-15-30(16-14-29)23-7-3-4-12-27-23/h1-12H,13-17H2
InChIKeyLDUCEHZGRHNXIB-UHFFFAOYSA-N
MW460.01 g/mol
LogP5.59
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole

2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole (PubChem CID 71453557) has the molecular formula C25H22ClN5S and a molecular weight of 460.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole
PubChem CID71453557
Molecular FormulaC25H22ClN5S
Molecular Weight460.01 g/mol
Exact Mass459.13
IUPAC Name2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole
SMILESClc1ccc(-c2nc3sc4ccccc4n3c2CN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C25H22ClN5S/c26-19-10-8-18(9-11-19)24-21(31-20-5-1-2-6-22(20)32-25(31)28-24)17-29-13-15-30(16-14-29)23-7-3-4-12-27-23/h1-12H,13-17H2
InChIKeyLDUCEHZGRHNXIB-UHFFFAOYSA-N
XLogP5.59
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.01
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole (CID 71453557) is 2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole is Clc1ccc(-c2nc3sc4ccccc4n3c2CN2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole?
The InChIKey is LDUCEHZGRHNXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5S/c26-19-10-8-18(9-11-19)24-21(31-20-5-1-2-6-22(20)32-25(31)28-24)17-29-13-15-30(16-14-29)23-7-3-4-12-27-23/h1-12H,13-17H2.
What are the key properties of 2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole?
2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole has a molecular weight of 460.01 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 71453557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).