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

C19H19BrN2S — CID 146412471

IUPAC5-[1-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCCc2cc(Br)ccc2C1
InChIInChI=1S/C19H19BrN2S/c1-13(14-5-7-19-18(10-14)21-12-23-19)22-8-2-3-15-9-17(20)6-4-16(15)11-22/h4-7,9-10,12-13H,2-3,8,11H2,1H3
InChIKeyBYYDURVWARQRRN-UHFFFAOYSA-N
MW387.35 g/mol
LogP5.57
Rot. Bonds2

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

5-[1-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole (PubChem CID 146412471) has the molecular formula C19H19BrN2S and a molecular weight of 387.35 g/mol. Its IUPAC name is 5-[1-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole
PubChem CID146412471
Molecular FormulaC19H19BrN2S
Molecular Weight387.35 g/mol
Exact Mass386.05
IUPAC Name5-[1-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCCc2cc(Br)ccc2C1
InChIInChI=1S/C19H19BrN2S/c1-13(14-5-7-19-18(10-14)21-12-23-19)22-8-2-3-15-9-17(20)6-4-16(15)11-22/h4-7,9-10,12-13H,2-3,8,11H2,1H3
InChIKeyBYYDURVWARQRRN-UHFFFAOYSA-N
XLogP5.57
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 ≤ 55.57
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-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole (CID 146412471) is 5-[1-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole is CC(c1ccc2scnc2c1)N1CCCc2cc(Br)ccc2C1.
What is the InChIKey of 5-[1-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole?
The InChIKey is BYYDURVWARQRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2S/c1-13(14-5-7-19-18(10-14)21-12-23-19)22-8-2-3-15-9-17(20)6-4-16(15)11-22/h4-7,9-10,12-13H,2-3,8,11H2,1H3.
What are the key properties of 5-[1-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole?
5-[1-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole has a molecular weight of 387.35 g/mol, XLogP of 5.57, 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-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146412471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).