2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone

C11H12BrNOS — CID 15291657

IUPAC2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
SMILESO=C(CBr)N1CCSc2ccccc2C1
InChIInChI=1S/C11H12BrNOS/c12-7-11(14)13-5-6-15-10-4-2-1-3-9(10)8-13/h1-4H,5-8H2
InChIKeyZLTKNXJPRKGKEX-UHFFFAOYSA-N
MW286.19 g/mol
LogP2.52
Rot. Bonds1

About 2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone

2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone (PubChem CID 15291657) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
PubChem CID15291657
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
SMILESO=C(CBr)N1CCSc2ccccc2C1
InChIInChI=1S/C11H12BrNOS/c12-7-11(14)13-5-6-15-10-4-2-1-3-9(10)8-13/h1-4H,5-8H2
InChIKeyZLTKNXJPRKGKEX-UHFFFAOYSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane
CID 142958704
2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone
CID 84597684
(2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride
CID 127023232
N-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
CID 143628945
1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide
CID 159600061
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 170236492
3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 89079856

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone (CID 15291657) is 2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone is O=C(CBr)N1CCSc2ccccc2C1.
What is the InChIKey of 2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone?
The InChIKey is ZLTKNXJPRKGKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c12-7-11(14)13-5-6-15-10-4-2-1-3-9(10)8-13/h1-4H,5-8H2.
What are the key properties of 2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone?
2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone has a molecular weight of 286.19 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone is sourced from PubChem (CID 15291657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).