2-(2-chloroquinolin-4-yl)-1,3-benzothiazole

C16H9ClN2S — CID 3764709

IUPAC2-(2-chloroquinolin-4-yl)-1,3-benzothiazole
SMILESClc1cc(-c2nc3ccccc3s2)c2ccccc2n1
InChIInChI=1S/C16H9ClN2S/c17-15-9-11(10-5-1-2-6-12(10)18-15)16-19-13-7-3-4-8-14(13)20-16/h1-9H
InChIKeyRJCRXSRFDZPKAL-UHFFFAOYSA-N
MW296.78 g/mol
LogP5.16
Rot. Bonds1

About 2-(2-chloroquinolin-4-yl)-1,3-benzothiazole

2-(2-chloroquinolin-4-yl)-1,3-benzothiazole (PubChem CID 3764709) has the molecular formula C16H9ClN2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-(2-chloroquinolin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-chloroquinolin-4-yl)-1,3-benzothiazole
PubChem CID3764709
Molecular FormulaC16H9ClN2S
Molecular Weight296.78 g/mol
Exact Mass296.02
IUPAC Name2-(2-chloroquinolin-4-yl)-1,3-benzothiazole
SMILESClc1cc(-c2nc3ccccc3s2)c2ccccc2n1
InChIInChI=1S/C16H9ClN2S/c17-15-9-11(10-5-1-2-6-12(10)18-15)16-19-13-7-3-4-8-14(13)20-16/h1-9H
InChIKeyRJCRXSRFDZPKAL-UHFFFAOYSA-N
XLogP5.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.78
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroquinolin-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(2-chloroquinolin-4-yl)-1,3-benzothiazole (CID 3764709) is 2-(2-chloroquinolin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-chloroquinolin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-chloroquinolin-4-yl)-1,3-benzothiazole is Clc1cc(-c2nc3ccccc3s2)c2ccccc2n1.
What is the InChIKey of 2-(2-chloroquinolin-4-yl)-1,3-benzothiazole?
The InChIKey is RJCRXSRFDZPKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2S/c17-15-9-11(10-5-1-2-6-12(10)18-15)16-19-13-7-3-4-8-14(13)20-16/h1-9H.
What are the key properties of 2-(2-chloroquinolin-4-yl)-1,3-benzothiazole?
2-(2-chloroquinolin-4-yl)-1,3-benzothiazole has a molecular weight of 296.78 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroquinolin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 3764709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).