6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole

C17H16N2S — CID 11587242

IUPAC6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
SMILESCN1Cc2ccccc2C(c2ccc3ncsc3c2)C1
InChIInChI=1S/C17H16N2S/c1-19-9-13-4-2-3-5-14(13)15(10-19)12-6-7-16-17(8-12)20-11-18-16/h2-8,11,15H,9-10H2,1H3
InChIKeyDUMPPDQZUJJGKY-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.87
Rot. Bonds1

About 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole

6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole (PubChem CID 11587242) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
PubChem CID11587242
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
SMILESCN1Cc2ccccc2C(c2ccc3ncsc3c2)C1
InChIInChI=1S/C17H16N2S/c1-19-9-13-4-2-3-5-14(13)15(10-19)12-6-7-16-17(8-12)20-11-18-16/h2-8,11,15H,9-10H2,1H3
InChIKeyDUMPPDQZUJJGKY-UHFFFAOYSA-N
XLogP3.87
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The IUPAC name of 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole (CID 11587242) is 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole is CN1Cc2ccccc2C(c2ccc3ncsc3c2)C1.
What is the InChIKey of 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The InChIKey is DUMPPDQZUJJGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-19-9-13-4-2-3-5-14(13)15(10-19)12-6-7-16-17(8-12)20-11-18-16/h2-8,11,15H,9-10H2,1H3.
What are the key properties of 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole has a molecular weight of 280.40 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 11587242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).