5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole

C19H19BrN2S — CID 146412493

IUPAC5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2ccc(Br)cc2CC1
InChIInChI=1S/C19H19BrN2S/c1-13(15-3-5-19-18(11-15)21-12-23-19)22-8-6-14-2-4-17(20)10-16(14)7-9-22/h2-5,10-13H,6-9H2,1H3
InChIKeyGRLCHSDXUQGZJS-UHFFFAOYSA-N
MW387.35 g/mol
LogP5.22
Rot. Bonds2

About 5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole

5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole (PubChem CID 146412493) has the molecular formula C19H19BrN2S and a molecular weight of 387.35 g/mol. Its IUPAC name is 5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
PubChem CID146412493
Molecular FormulaC19H19BrN2S
Molecular Weight387.35 g/mol
Exact Mass386.05
IUPAC Name5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2ccc(Br)cc2CC1
InChIInChI=1S/C19H19BrN2S/c1-13(15-3-5-19-18(11-15)21-12-23-19)22-8-6-14-2-4-17(20)10-16(14)7-9-22/h2-5,10-13H,6-9H2,1H3
InChIKeyGRLCHSDXUQGZJS-UHFFFAOYSA-N
XLogP5.22
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole (CID 146412493) is 5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole is CC(c1ccc2scnc2c1)N1CCc2ccc(Br)cc2CC1.
What is the InChIKey of 5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The InChIKey is GRLCHSDXUQGZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2S/c1-13(15-3-5-19-18(11-15)21-12-23-19)22-8-6-14-2-4-17(20)10-16(14)7-9-22/h2-5,10-13H,6-9H2,1H3.
What are the key properties of 5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole has a molecular weight of 387.35 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(7-bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146412493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).