4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole

C13H13BrN2S — CID 79398939

IUPAC4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole
SMILESBrc1csc(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C13H13BrN2S/c14-12-9-17-13(15-12)16-7-5-10-3-1-2-4-11(10)6-8-16/h1-4,9H,5-8H2
InChIKeyFTYYTTJAFDHOSL-UHFFFAOYSA-N
MW309.23 g/mol
LogP3.51
Rot. Bonds1

About 4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole

4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole (PubChem CID 79398939) has the molecular formula C13H13BrN2S and a molecular weight of 309.23 g/mol. Its IUPAC name is 4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole
PubChem CID79398939
Molecular FormulaC13H13BrN2S
Molecular Weight309.23 g/mol
Exact Mass308.00
IUPAC Name4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole
SMILESBrc1csc(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C13H13BrN2S/c14-12-9-17-13(15-12)16-7-5-10-3-1-2-4-11(10)6-8-16/h1-4,9H,5-8H2
InChIKeyFTYYTTJAFDHOSL-UHFFFAOYSA-N
XLogP3.51
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole?
The IUPAC name of 4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole (CID 79398939) is 4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole?
The canonical SMILES for 4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole is Brc1csc(N2CCc3ccccc3CC2)n1.
What is the InChIKey of 4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole?
The InChIKey is FTYYTTJAFDHOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S/c14-12-9-17-13(15-12)16-7-5-10-3-1-2-4-11(10)6-8-16/h1-4,9H,5-8H2.
What are the key properties of 4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole?
4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole has a molecular weight of 309.23 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole is sourced from PubChem (CID 79398939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).