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

C16H13FN2S — CID 7110132

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole
SMILESFc1ccc2nc(N3CCc4ccccc4C3)sc2c1
InChIInChI=1S/C16H13FN2S/c17-13-5-6-14-15(9-13)20-16(18-14)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2
InChIKeyHHZMGGAESHHWCK-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.00
Rot. Bonds1

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole (PubChem CID 7110132) has the molecular formula C16H13FN2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole
PubChem CID7110132
Molecular FormulaC16H13FN2S
Molecular Weight284.36 g/mol
Exact Mass284.08
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole
SMILESFc1ccc2nc(N3CCc4ccccc4C3)sc2c1
InChIInChI=1S/C16H13FN2S/c17-13-5-6-14-15(9-13)20-16(18-14)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2
InChIKeyHHZMGGAESHHWCK-UHFFFAOYSA-N
XLogP4.00
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole (CID 7110132) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole is Fc1ccc2nc(N3CCc4ccccc4C3)sc2c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole?
The InChIKey is HHZMGGAESHHWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S/c17-13-5-6-14-15(9-13)20-16(18-14)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole has a molecular weight of 284.36 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-1,3-benzothiazole is sourced from PubChem (CID 7110132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).