7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole

C17H16N2S — CID 11687769

IUPAC7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
SMILESCN1Cc2ccccc2C(c2cccc3ncsc23)C1
InChIInChI=1S/C17H16N2S/c1-19-9-12-5-2-3-6-13(12)15(10-19)14-7-4-8-16-17(14)20-11-18-16/h2-8,11,15H,9-10H2,1H3
InChIKeyWNVYVIHWBLALET-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.87
Rot. Bonds1

About 7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole

7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole (PubChem CID 11687769) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
PubChem CID11687769
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
SMILESCN1Cc2ccccc2C(c2cccc3ncsc23)C1
InChIInChI=1S/C17H16N2S/c1-19-9-12-5-2-3-6-13(12)15(10-19)14-7-4-8-16-17(14)20-11-18-16/h2-8,11,15H,9-10H2,1H3
InChIKeyWNVYVIHWBLALET-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 7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The IUPAC name of 7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole (CID 11687769) is 7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole is CN1Cc2ccccc2C(c2cccc3ncsc23)C1.
What is the InChIKey of 7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The InChIKey is WNVYVIHWBLALET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-19-9-12-5-2-3-6-13(12)15(10-19)14-7-4-8-16-17(14)20-11-18-16/h2-8,11,15H,9-10H2,1H3.
What are the key properties of 7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
7-(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 7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 11687769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).