6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole

C16H13FN2S — CID 79128855

IUPAC6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole
SMILESFc1ccc2nc(C3Cc4ccccc4CN3)sc2c1
InChIInChI=1S/C16H13FN2S/c17-12-5-6-13-15(8-12)20-16(19-13)14-7-10-3-1-2-4-11(10)9-18-14/h1-6,8,14,18H,7,9H2
InChIKeyFMWNWWGUZCQEFH-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.82
Rot. Bonds1

About 6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole

6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole (PubChem CID 79128855) has the molecular formula C16H13FN2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole
PubChem CID79128855
Molecular FormulaC16H13FN2S
Molecular Weight284.36 g/mol
Exact Mass284.08
IUPAC Name6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole
SMILESFc1ccc2nc(C3Cc4ccccc4CN3)sc2c1
InChIInChI=1S/C16H13FN2S/c17-12-5-6-13-15(8-12)20-16(19-13)14-7-10-3-1-2-4-11(10)9-18-14/h1-6,8,14,18H,7,9H2
InChIKeyFMWNWWGUZCQEFH-UHFFFAOYSA-N
XLogP3.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole?
The IUPAC name of 6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole (CID 79128855) is 6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole?
The canonical SMILES for 6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole is Fc1ccc2nc(C3Cc4ccccc4CN3)sc2c1.
What is the InChIKey of 6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole?
The InChIKey is FMWNWWGUZCQEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S/c17-12-5-6-13-15(8-12)20-16(19-13)14-7-10-3-1-2-4-11(10)9-18-14/h1-6,8,14,18H,7,9H2.
What are the key properties of 6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole?
6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole has a molecular weight of 284.36 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 79128855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).