1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone

C13H17BrN2OS — CID 84646308

IUPAC1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)N1CC(C)Sc2cc(C)cc(Br)c21
InChIInChI=1S/C13H17BrN2OS/c1-8-4-10(14)13-11(5-8)18-9(2)7-16(13)12(17)6-15-3/h4-5,9,15H,6-7H2,1-3H3
InChIKeyQQMDWFZZNRWULK-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.80
Rot. Bonds2

About 1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone

1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone (PubChem CID 84646308) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone
PubChem CID84646308
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)N1CC(C)Sc2cc(C)cc(Br)c21
InChIInChI=1S/C13H17BrN2OS/c1-8-4-10(14)13-11(5-8)18-9(2)7-16(13)12(17)6-15-3/h4-5,9,15H,6-7H2,1-3H3
InChIKeyQQMDWFZZNRWULK-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone?
The IUPAC name of 1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone (CID 84646308) is 1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone is CNCC(=O)N1CC(C)Sc2cc(C)cc(Br)c21.
What is the InChIKey of 1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone?
The InChIKey is QQMDWFZZNRWULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-8-4-10(14)13-11(5-8)18-9(2)7-16(13)12(17)6-15-3/h4-5,9,15H,6-7H2,1-3H3.
What are the key properties of 1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone?
1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone has a molecular weight of 329.26 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 84646308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).