1-(4H-1,4-benzothiazin-2-yl)ethanone

C10H9NOS — CID 12856340

IUPAC1-(4H-1,4-benzothiazin-2-yl)ethanone
SMILESCC(=O)C1=CNc2ccccc2S1
InChIInChI=1S/C10H9NOS/c1-7(12)10-6-11-8-4-2-3-5-9(8)13-10/h2-6,11H,1H3
InChIKeyJNJYZVIEZHFUOS-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.63
Rot. Bonds1

About 1-(4H-1,4-benzothiazin-2-yl)ethanone

1-(4H-1,4-benzothiazin-2-yl)ethanone (PubChem CID 12856340) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 1-(4H-1,4-benzothiazin-2-yl)ethanone.

Molecular Properties

Compound Name1-(4H-1,4-benzothiazin-2-yl)ethanone
PubChem CID12856340
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name1-(4H-1,4-benzothiazin-2-yl)ethanone
SMILESCC(=O)C1=CNc2ccccc2S1
InChIInChI=1S/C10H9NOS/c1-7(12)10-6-11-8-4-2-3-5-9(8)13-10/h2-6,11H,1H3
InChIKeyJNJYZVIEZHFUOS-UHFFFAOYSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.63
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-(4H-1,4-benzothiazin-2-yl)ethanone?
The IUPAC name of 1-(4H-1,4-benzothiazin-2-yl)ethanone (CID 12856340) is 1-(4H-1,4-benzothiazin-2-yl)ethanone.
What is the SMILES notation for 1-(4H-1,4-benzothiazin-2-yl)ethanone?
The canonical SMILES for 1-(4H-1,4-benzothiazin-2-yl)ethanone is CC(=O)C1=CNc2ccccc2S1.
What is the InChIKey of 1-(4H-1,4-benzothiazin-2-yl)ethanone?
The InChIKey is JNJYZVIEZHFUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-7(12)10-6-11-8-4-2-3-5-9(8)13-10/h2-6,11H,1H3.
What are the key properties of 1-(4H-1,4-benzothiazin-2-yl)ethanone?
1-(4H-1,4-benzothiazin-2-yl)ethanone has a molecular weight of 191.25 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4H-1,4-benzothiazin-2-yl)ethanone is sourced from PubChem (CID 12856340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).