6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one

C10H11ClN2OS — CID 115263062

IUPAC6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one
SMILESNCc1ccc2c(c1)N(CCl)C(=O)CS2
InChIInChI=1S/C10H11ClN2OS/c11-6-13-8-3-7(4-12)1-2-9(8)15-5-10(13)14/h1-3H,4-6,12H2
InChIKeyJISOJXPBMXGERQ-UHFFFAOYSA-N
MW242.73 g/mol
LogP1.78
Rot. Bonds2

About 6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one

6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one (PubChem CID 115263062) has the molecular formula C10H11ClN2OS and a molecular weight of 242.73 g/mol. Its IUPAC name is 6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one
PubChem CID115263062
Molecular FormulaC10H11ClN2OS
Molecular Weight242.73 g/mol
Exact Mass242.03
IUPAC Name6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one
SMILESNCc1ccc2c(c1)N(CCl)C(=O)CS2
InChIInChI=1S/C10H11ClN2OS/c11-6-13-8-3-7(4-12)1-2-9(8)15-5-10(13)14/h1-3H,4-6,12H2
InChIKeyJISOJXPBMXGERQ-UHFFFAOYSA-N
XLogP1.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one
CID 115227964
2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
CID 115131264
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
CID 115215433
4-(2-aminoethyl)-6-(methylamino)-1,4-benzothiazin-3-one
CID 115195267
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
6-bromo-4-ethyl-1,4-benzothiazin-3-one
CID 84615722
4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 774117
4-ethyl-6-(methylamino)-1,4-benzothiazin-3-one
CID 115259339
N-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)formamide
CID 53213308
6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one
CID 117040210
4-methyl-6-[2-(methylamino)ethyl]-1,4-benzothiazin-3-one
CID 117043792
2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile
CID 84616133

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one (CID 115263062) is 6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one is NCc1ccc2c(c1)N(CCl)C(=O)CS2.
What is the InChIKey of 6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one?
The InChIKey is JISOJXPBMXGERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2OS/c11-6-13-8-3-7(4-12)1-2-9(8)15-5-10(13)14/h1-3H,4-6,12H2.
What are the key properties of 6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one?
6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one has a molecular weight of 242.73 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 115263062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).