2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide

C13H15BrN2O2S — CID 43699749

IUPAC2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
SMILESCC(C)C(Br)C(=O)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H15BrN2O2S/c1-7(2)12(14)13(18)15-8-3-4-10-9(5-8)16-11(17)6-19-10/h3-5,7,12H,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyOMGASAYNUKCKIA-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.09
Rot. Bonds3

About 2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide

2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide (PubChem CID 43699749) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
PubChem CID43699749
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
SMILESCC(C)C(Br)C(=O)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H15BrN2O2S/c1-7(2)12(14)13(18)15-8-3-4-10-9(5-8)16-11(17)6-19-10/h3-5,7,12H,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyOMGASAYNUKCKIA-UHFFFAOYSA-N
XLogP3.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 113219045
3-amino-2-methoxy-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 106111669
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butan-2-yl]benzamide
CID 31721153
1-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-phenylurea
CID 31772262
3-(ethylamino)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
CID 62837216
2-methyl-2-(methylamino)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 55122169
3,5-dimethyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 37015182
3-hydroxy-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 115138762
3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 43699746
1-(2,2-dimethylpropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)urea
CID 110774699
2-amino-2-cyclopropyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 60867171
6-(1-aminopropan-2-ylamino)-4H-1,4-benzothiazin-3-one
CID 103388562

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide?
The IUPAC name of 2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide (CID 43699749) is 2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide is CC(C)C(Br)C(=O)Nc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide?
The InChIKey is OMGASAYNUKCKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-7(2)12(14)13(18)15-8-3-4-10-9(5-8)16-11(17)6-19-10/h3-5,7,12H,6H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide?
2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide has a molecular weight of 343.25 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide is sourced from PubChem (CID 43699749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).