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

C17H16N2S — CID 11666319

IUPAC6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole
SMILESCN1Cc2ccccc2C(c2ccc3cnsc3c2)C1
InChIInChI=1S/C17H16N2S/c1-19-10-14-4-2-3-5-15(14)16(11-19)12-6-7-13-9-18-20-17(13)8-12/h2-9,16H,10-11H2,1H3
InChIKeyAQEBNLPGUGBPPZ-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.87
Rot. Bonds1

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

6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole (PubChem CID 11666319) 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)-1,2-benzothiazole.

Molecular Properties

Compound Name6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole
PubChem CID11666319
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole
SMILESCN1Cc2ccccc2C(c2ccc3cnsc3c2)C1
InChIInChI=1S/C17H16N2S/c1-19-10-14-4-2-3-5-15(14)16(11-19)12-6-7-13-9-18-20-17(13)8-12/h2-9,16H,10-11H2,1H3
InChIKeyAQEBNLPGUGBPPZ-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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole?
The IUPAC name of 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole (CID 11666319) is 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole.
What is the SMILES notation for 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole?
The canonical SMILES for 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole is CN1Cc2ccccc2C(c2ccc3cnsc3c2)C1.
What is the InChIKey of 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole?
The InChIKey is AQEBNLPGUGBPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-19-10-14-4-2-3-5-15(14)16(11-19)12-6-7-13-9-18-20-17(13)8-12/h2-9,16H,10-11H2,1H3.
What are the key properties of 6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole?
6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-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)-1,2-benzothiazole is sourced from PubChem (CID 11666319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).