2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

C16H13BrFNO2S — CID 29437266

IUPAC2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESO=C(COc1ccc(F)cc1Br)N1CCSc2ccccc21
InChIInChI=1S/C16H13BrFNO2S/c17-12-9-11(18)5-6-14(12)21-10-16(20)19-7-8-22-15-4-2-1-3-13(15)19/h1-6,9H,7-8,10H2
InChIKeyXGKBJVBXWLMVEB-UHFFFAOYSA-N
MW382.25 g/mol
LogP4.11
Rot. Bonds3

About 2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 29437266) has the molecular formula C16H13BrFNO2S and a molecular weight of 382.25 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID29437266
Molecular FormulaC16H13BrFNO2S
Molecular Weight382.25 g/mol
Exact Mass380.98
IUPAC Name2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESO=C(COc1ccc(F)cc1Br)N1CCSc2ccccc21
InChIInChI=1S/C16H13BrFNO2S/c17-12-9-11(18)5-6-14(12)21-10-16(20)19-7-8-22-15-4-2-1-3-13(15)19/h1-6,9H,7-8,10H2
InChIKeyXGKBJVBXWLMVEB-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 29437266) is 2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is O=C(COc1ccc(F)cc1Br)N1CCSc2ccccc21.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is XGKBJVBXWLMVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2S/c17-12-9-11(18)5-6-14(12)21-10-16(20)19-7-8-22-15-4-2-1-3-13(15)19/h1-6,9H,7-8,10H2.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 382.25 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 29437266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).