5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole

C16H13BrN2S — CID 104559062

IUPAC5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole
SMILESBrc1ccc2sc(-c3cccc4c3CCNC4)nc2c1
InChIInChI=1S/C16H13BrN2S/c17-11-4-5-15-14(8-11)19-16(20-15)13-3-1-2-10-9-18-7-6-12(10)13/h1-5,8,18H,6-7,9H2
InChIKeyRFTJGGHCBXNGPJ-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.37
Rot. Bonds1

About 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole

5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole (PubChem CID 104559062) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole
PubChem CID104559062
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC Name5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole
SMILESBrc1ccc2sc(-c3cccc4c3CCNC4)nc2c1
InChIInChI=1S/C16H13BrN2S/c17-11-4-5-15-14(8-11)19-16(20-15)13-3-1-2-10-9-18-7-6-12(10)13/h1-5,8,18H,6-7,9H2
InChIKeyRFTJGGHCBXNGPJ-UHFFFAOYSA-N
XLogP4.37
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole?
The IUPAC name of 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole (CID 104559062) is 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole?
The canonical SMILES for 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole is Brc1ccc2sc(-c3cccc4c3CCNC4)nc2c1.
What is the InChIKey of 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole?
The InChIKey is RFTJGGHCBXNGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c17-11-4-5-15-14(8-11)19-16(20-15)13-3-1-2-10-9-18-7-6-12(10)13/h1-5,8,18H,6-7,9H2.
What are the key properties of 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole?
5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole has a molecular weight of 345.27 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazole is sourced from PubChem (CID 104559062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).