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'}

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Related Compounds

6-(2-aminoethyl)-4-ethyl-2-methyl-1,4-benzothiazin-3-one
CID 115259519
6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide
CID 115172217
4-acetyl-2-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 11161371
4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one
CID 115151573
6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one
CID 115216197
6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one
CID 115197127
6-amino-4-(hydrazinylmethyl)-2-methyl-1,4-benzothiazin-3-one
CID 115260501
7-(3-aminobutyl)-2,4-dimethyl-1,4-benzothiazin-3-one
CID 116994662
6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one
CID 82097058
2-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethanamine
CID 82401607
5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid
CID 115170266
6-amino-4-[(2-fluorophenyl)methyl]-2-methyl-1,4-benzothiazin-3-one
CID 84615627

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).