5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole

C17H16N2S — CID 11659180

IUPAC5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole
SMILESCN1Cc2ccccc2C(c2ccc3sncc3c2)C1
InChIInChI=1S/C17H16N2S/c1-19-10-13-4-2-3-5-15(13)16(11-19)12-6-7-17-14(8-12)9-18-20-17/h2-9,16H,10-11H2,1H3
InChIKeyNUMHOXGZNHJTHF-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.87
Rot. Bonds1

About 5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole

5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole (PubChem CID 11659180) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole
PubChem CID11659180
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole
SMILESCN1Cc2ccccc2C(c2ccc3sncc3c2)C1
InChIInChI=1S/C17H16N2S/c1-19-10-13-4-2-3-5-15(13)16(11-19)12-6-7-17-14(8-12)9-18-20-17/h2-9,16H,10-11H2,1H3
InChIKeyNUMHOXGZNHJTHF-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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Related Compounds

3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-benzo[d]isothiazole
CID 10088400
6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole
CID 11666319
5-[4,5-Difluoro-2-(4-fluorophenyl)phenyl]-1,2-benzothiazole
CID 49875327
4-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole
CID 11536461
7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole
CID 11694801
3-(1-Benzylpiperidin-4-yl)-1,2-benzothiazole
CID 23541438
5-(2-Phenylethyl)-1,2-benzothiazole
CID 54461189
5-Propan-2-yl-1,2-benzothiazole
CID 57593930
N-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 58578021
N-(1,2-benzothiazol-5-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 58578090
5-[2-(1-Azabicyclo[2.2.2]octan-3-yl)prop-2-enyl]-1,2-benzothiazole
CID 60042057
7-[2-(1-Azabicyclo[2.2.2]octan-3-yl)prop-2-enyl]-1,2-benzothiazole
CID 60042072

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole?
The IUPAC name of 5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole (CID 11659180) is 5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole.
What is the SMILES notation for 5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole?
The canonical SMILES for 5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole is CN1Cc2ccccc2C(c2ccc3sncc3c2)C1.
What is the InChIKey of 5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole?
The InChIKey is NUMHOXGZNHJTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-19-10-13-4-2-3-5-15(13)16(11-19)12-6-7-17-14(8-12)9-18-20-17/h2-9,16H,10-11H2,1H3.
What are the key properties of 5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole?
5-(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 5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole is sourced from PubChem (CID 11659180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).