6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one

C11H13ClN2OS — CID 116937588

IUPAC6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(C(N)CCl)cc2NC1=O
InChIInChI=1S/C11H13ClN2OS/c1-6-11(15)14-9-4-7(8(13)5-12)2-3-10(9)16-6/h2-4,6,8H,5,13H2,1H3,(H,14,15)
InChIKeyAICKAGSIILFOGD-UHFFFAOYSA-N
MW256.76 g/mol
LogP2.36
Rot. Bonds2

About 6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one

6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 116937588) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID116937588
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(C(N)CCl)cc2NC1=O
InChIInChI=1S/C11H13ClN2OS/c1-6-11(15)14-9-4-7(8(13)5-12)2-3-10(9)16-6/h2-4,6,8H,5,13H2,1H3,(H,14,15)
InChIKeyAICKAGSIILFOGD-UHFFFAOYSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.36
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

6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116861466
4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
CID 116940047
6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116948439
2-(methylamino)-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetic acid
CID 82487029
6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116924753
6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 82480963
6-[(3-amino-2-methylpropyl)amino]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115198294
2-methyl-6-[[methyl(propan-2-yl)amino]methyl]-4H-1,4-benzothiazin-3-one
CID 117044059
6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115260828
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
CID 116932089
2-amino-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 82499331
6-[2-(aminomethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115226094

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one (CID 116937588) is 6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(C(N)CCl)cc2NC1=O.
What is the InChIKey of 6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is AICKAGSIILFOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-6-11(15)14-9-4-7(8(13)5-12)2-3-10(9)16-6/h2-4,6,8H,5,13H2,1H3,(H,14,15).
What are the key properties of 6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one?
6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 256.76 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116937588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).