1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone

C11H10ClNOS — CID 11858462

IUPAC1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone
SMILESCC(=O)C1=C(C)Nc2ccc(Cl)cc2S1
InChIInChI=1S/C11H10ClNOS/c1-6-11(7(2)14)15-10-5-8(12)3-4-9(10)13-6/h3-5,13H,1-2H3
InChIKeyYBITZDPATVIYBA-UHFFFAOYSA-N
MW239.73 g/mol
LogP3.68
Rot. Bonds1

About 1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone

1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone (PubChem CID 11858462) has the molecular formula C11H10ClNOS and a molecular weight of 239.73 g/mol. Its IUPAC name is 1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone
PubChem CID11858462
Molecular FormulaC11H10ClNOS
Molecular Weight239.73 g/mol
Exact Mass239.02
IUPAC Name1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone
SMILESCC(=O)C1=C(C)Nc2ccc(Cl)cc2S1
InChIInChI=1S/C11H10ClNOS/c1-6-11(7(2)14)15-10-5-8(12)3-4-9(10)13-6/h3-5,13H,1-2H3
InChIKeyYBITZDPATVIYBA-UHFFFAOYSA-N
XLogP3.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone?
The IUPAC name of 1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone (CID 11858462) is 1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone.
What is the SMILES notation for 1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone?
The canonical SMILES for 1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone is CC(=O)C1=C(C)Nc2ccc(Cl)cc2S1.
What is the InChIKey of 1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone?
The InChIKey is YBITZDPATVIYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNOS/c1-6-11(7(2)14)15-10-5-8(12)3-4-9(10)13-6/h3-5,13H,1-2H3.
What are the key properties of 1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone?
1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone has a molecular weight of 239.73 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3-methyl-4H-1,4-benzothiazin-2-yl)ethanone is sourced from PubChem (CID 11858462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).