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

C16H14BrNO2S — CID 112781455

IUPAC2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESO=C(COc1cccc(Br)c1)N1CCSc2ccccc21
InChIInChI=1S/C16H14BrNO2S/c17-12-4-3-5-13(10-12)20-11-16(19)18-8-9-21-15-7-2-1-6-14(15)18/h1-7,10H,8-9,11H2
InChIKeyWOLGSYPVBQMSIE-UHFFFAOYSA-N
MW364.26 g/mol
LogP3.97
Rot. Bonds3

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

2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 112781455) has the molecular formula C16H14BrNO2S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID112781455
Molecular FormulaC16H14BrNO2S
Molecular Weight364.26 g/mol
Exact Mass362.99
IUPAC Name2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESO=C(COc1cccc(Br)c1)N1CCSc2ccccc21
InChIInChI=1S/C16H14BrNO2S/c17-12-4-3-5-13(10-12)20-11-16(19)18-8-9-21-15-7-2-1-6-14(15)18/h1-7,10H,8-9,11H2
InChIKeyWOLGSYPVBQMSIE-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51155277
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523225
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
CID 16524084
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 31150408
2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 36988349
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
CID 84602146
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523128
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
2,3-dihydro-1,4-benzothiazin-4-yl-(3-methoxyphenyl)methanone
CID 47005086

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 112781455) is 2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is O=C(COc1cccc(Br)c1)N1CCSc2ccccc21.
What is the InChIKey of 2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is WOLGSYPVBQMSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2S/c17-12-4-3-5-13(10-12)20-11-16(19)18-8-9-21-15-7-2-1-6-14(15)18/h1-7,10H,8-9,11H2.
What are the key properties of 2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 364.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 112781455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).