2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone

C16H12FNOS2 — CID 7633504

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
SMILESO=C(CSC1=Nc2ccccc2CS1)c1ccccc1F
InChIInChI=1S/C16H12FNOS2/c17-13-7-3-2-6-12(13)15(19)10-21-16-18-14-8-4-1-5-11(14)9-20-16/h1-8H,9-10H2
InChIKeyXEGPOWOMKJEVSQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.68
Rot. Bonds3

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone (PubChem CID 7633504) has the molecular formula C16H12FNOS2 and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
PubChem CID7633504
Molecular FormulaC16H12FNOS2
Molecular Weight317.41 g/mol
Exact Mass317.03
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
SMILESO=C(CSC1=Nc2ccccc2CS1)c1ccccc1F
InChIInChI=1S/C16H12FNOS2/c17-13-7-3-2-6-12(13)15(19)10-21-16-18-14-8-4-1-5-11(14)9-20-16/h1-8H,9-10H2
InChIKeyXEGPOWOMKJEVSQ-UHFFFAOYSA-N
XLogP4.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone (CID 7633504) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone is O=C(CSC1=Nc2ccccc2CS1)c1ccccc1F.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone?
The InChIKey is XEGPOWOMKJEVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNOS2/c17-13-7-3-2-6-12(13)15(19)10-21-16-18-14-8-4-1-5-11(14)9-20-16/h1-8H,9-10H2.
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone has a molecular weight of 317.41 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone is sourced from PubChem (CID 7633504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).