2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole

C17H16N2OS — CID 6622182

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole
SMILESCOc1cccc2sc(N3CCc4ccccc4C3)nc12
InChIInChI=1S/C17H16N2OS/c1-20-14-7-4-8-15-16(14)18-17(21-15)19-10-9-12-5-2-3-6-13(12)11-19/h2-8H,9-11H2,1H3
InChIKeyUSMQMNWLMLJMEQ-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.87
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole (PubChem CID 6622182) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole
PubChem CID6622182
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole
SMILESCOc1cccc2sc(N3CCc4ccccc4C3)nc12
InChIInChI=1S/C17H16N2OS/c1-20-14-7-4-8-15-16(14)18-17(21-15)19-10-9-12-5-2-3-6-13(12)11-19/h2-8H,9-11H2,1H3
InChIKeyUSMQMNWLMLJMEQ-UHFFFAOYSA-N
XLogP3.87
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole (CID 6622182) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole is COc1cccc2sc(N3CCc4ccccc4C3)nc12.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole?
The InChIKey is USMQMNWLMLJMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-20-14-7-4-8-15-16(14)18-17(21-15)19-10-9-12-5-2-3-6-13(12)11-19/h2-8H,9-11H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole has a molecular weight of 296.40 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole is sourced from PubChem (CID 6622182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).