6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide

C12H13BrN2O2S — CID 115193965

IUPAC6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide
SMILESCC1Sc2ccc(CCN)cc2N(C(=O)Br)C1=O
InChIInChI=1S/C12H13BrN2O2S/c1-7-11(16)15(12(13)17)9-6-8(4-5-14)2-3-10(9)18-7/h2-3,6-7H,4-5,14H2,1H3
InChIKeyGOEACQQGUXYJHS-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.53
Rot. Bonds2

About 6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide

6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide (PubChem CID 115193965) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide.

Molecular Properties

Compound Name6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide
PubChem CID115193965
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide
SMILESCC1Sc2ccc(CCN)cc2N(C(=O)Br)C1=O
InChIInChI=1S/C12H13BrN2O2S/c1-7-11(16)15(12(13)17)9-6-8(4-5-14)2-3-10(9)18-7/h2-3,6-7H,4-5,14H2,1H3
InChIKeyGOEACQQGUXYJHS-UHFFFAOYSA-N
XLogP2.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide 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 6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide?
The IUPAC name of 6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide (CID 115193965) is 6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide.
What is the SMILES notation for 6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide?
The canonical SMILES for 6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide is CC1Sc2ccc(CCN)cc2N(C(=O)Br)C1=O.
What is the InChIKey of 6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide?
The InChIKey is GOEACQQGUXYJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-7-11(16)15(12(13)17)9-6-8(4-5-14)2-3-10(9)18-7/h2-3,6-7H,4-5,14H2,1H3.
What are the key properties of 6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide?
6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide has a molecular weight of 329.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl bromide is sourced from PubChem (CID 115193965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).