1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one

C13H17BrN2OS — CID 84646304

IUPAC1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one
SMILESCNCCC(=O)N1CCSc2cc(C)cc(Br)c21
InChIInChI=1S/C13H17BrN2OS/c1-9-7-10(14)13-11(8-9)18-6-5-16(13)12(17)3-4-15-2/h7-8,15H,3-6H2,1-2H3
InChIKeyQBMWCZIOWRLBJC-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.81
Rot. Bonds3

About 1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one

1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one (PubChem CID 84646304) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one
PubChem CID84646304
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one
SMILESCNCCC(=O)N1CCSc2cc(C)cc(Br)c21
InChIInChI=1S/C13H17BrN2OS/c1-9-7-10(14)13-11(8-9)18-6-5-16(13)12(17)3-4-15-2/h7-8,15H,3-6H2,1-2H3
InChIKeyQBMWCZIOWRLBJC-UHFFFAOYSA-N
XLogP2.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one with MolForge

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Related Compounds

1-(5-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one
CID 84639546
1-(5-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone
CID 84646308
3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 84644601
1-(6-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone
CID 84644610
2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84645572
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84642598
3-(methylamino)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632912
2-(methylamino)-1-(5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84639552
(5-bromo-4,7-dimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)methanol
CID 84643774
4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84643581
N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899609

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one?
The IUPAC name of 1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one (CID 84646304) is 1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one.
What is the SMILES notation for 1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one?
The canonical SMILES for 1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one is CNCCC(=O)N1CCSc2cc(C)cc(Br)c21.
What is the InChIKey of 1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one?
The InChIKey is QBMWCZIOWRLBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-9-7-10(14)13-11(8-9)18-6-5-16(13)12(17)3-4-15-2/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one?
1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one has a molecular weight of 329.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one is sourced from PubChem (CID 84646304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).