3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one

C11H13BrN2OS — CID 84644601

IUPAC3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
SMILESNCCC(=O)N1CCSc2cccc(Br)c21
InChIInChI=1S/C11H13BrN2OS/c12-8-2-1-3-9-11(8)14(6-7-16-9)10(15)4-5-13/h1-3H,4-7,13H2
InChIKeyADPWLEOZOUGZHL-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.24
Rot. Bonds2

About 3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one

3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one (PubChem CID 84644601) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is 3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
PubChem CID84644601
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC Name3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
SMILESNCCC(=O)N1CCSc2cccc(Br)c21
InChIInChI=1S/C11H13BrN2OS/c12-8-2-1-3-9-11(8)14(6-7-16-9)10(15)4-5-13/h1-3H,4-7,13H2
InChIKeyADPWLEOZOUGZHL-UHFFFAOYSA-N
XLogP2.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84643581
1-(5-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one
CID 84639546
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazine
CID 84631089
3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 84640962
1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one
CID 84646304
N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899609
2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 36988349
2-(methylamino)-1-(5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84639552
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2-amino-1-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84643661
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The IUPAC name of 3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one (CID 84644601) is 3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one is NCCC(=O)N1CCSc2cccc(Br)c21.
What is the InChIKey of 3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The InChIKey is ADPWLEOZOUGZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c12-8-2-1-3-9-11(8)14(6-7-16-9)10(15)4-5-13/h1-3H,4-7,13H2.
What are the key properties of 3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one has a molecular weight of 301.21 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one is sourced from PubChem (CID 84644601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).