2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole

C17H10Cl2N2S — CID 155806756

IUPAC2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole
SMILESCc1ccc2cc(-c3nc4ccccc4s3)c(Cl)nc2c1Cl
InChIInChI=1S/C17H10Cl2N2S/c1-9-6-7-10-8-11(16(19)21-15(10)14(9)18)17-20-12-4-2-3-5-13(12)22-17/h2-8H,1H3
InChIKeyVSNAGJRVRWELCY-UHFFFAOYSA-N
MW345.25 g/mol
LogP6.13
Rot. Bonds1

About 2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole

2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole (PubChem CID 155806756) has the molecular formula C17H10Cl2N2S and a molecular weight of 345.25 g/mol. Its IUPAC name is 2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole
PubChem CID155806756
Molecular FormulaC17H10Cl2N2S
Molecular Weight345.25 g/mol
Exact Mass343.99
IUPAC Name2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole
SMILESCc1ccc2cc(-c3nc4ccccc4s3)c(Cl)nc2c1Cl
InChIInChI=1S/C17H10Cl2N2S/c1-9-6-7-10-8-11(16(19)21-15(10)14(9)18)17-20-12-4-2-3-5-13(12)22-17/h2-8H,1H3
InChIKeyVSNAGJRVRWELCY-UHFFFAOYSA-N
XLogP6.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.25
LogP ≤ 56.13
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-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole?
The IUPAC name of 2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole (CID 155806756) is 2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole is Cc1ccc2cc(-c3nc4ccccc4s3)c(Cl)nc2c1Cl.
What is the InChIKey of 2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole?
The InChIKey is VSNAGJRVRWELCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2S/c1-9-6-7-10-8-11(16(19)21-15(10)14(9)18)17-20-12-4-2-3-5-13(12)22-17/h2-8H,1H3.
What are the key properties of 2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole?
2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole has a molecular weight of 345.25 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 155806756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).