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

C16H12FNOS2 — CID 8004844

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone
SMILESO=C(CSC1=Nc2ccccc2CS1)c1ccc(F)cc1
InChIInChI=1S/C16H12FNOS2/c17-13-7-5-11(6-8-13)15(19)10-21-16-18-14-4-2-1-3-12(14)9-20-16/h1-8H,9-10H2
InChIKeyIHAFHHFQMRPDSQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.68
Rot. Bonds3

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

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone (PubChem CID 8004844) 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-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone
PubChem CID8004844
Molecular FormulaC16H12FNOS2
Molecular Weight317.41 g/mol
Exact Mass317.03
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone
SMILESO=C(CSC1=Nc2ccccc2CS1)c1ccc(F)cc1
InChIInChI=1S/C16H12FNOS2/c17-13-7-5-11(6-8-13)15(19)10-21-16-18-14-4-2-1-3-12(14)9-20-16/h1-8H,9-10H2
InChIKeyIHAFHHFQMRPDSQ-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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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone
CID 7633544
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone
CID 8004922
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-propan-2-ylacetamide
CID 8004897
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7634019
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-methylcyclohexyl)acetamide
CID 8004950
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 46670372
(2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-methylphenyl)propan-1-one
CID 8004933
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 51087838
2-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile
CID 51124146
2-(2-chlorophenyl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 43412234
1-(4-fluorophenyl)-2-(10H-pyrido[1,2-a]quinoxalin-6-ylsulfanyl)ethanone;hydrobromide
CID 134118025
1-(4-fluorophenyl)-2-hydroxysulfanylethanone
CID 142999162

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone (CID 8004844) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone is O=C(CSC1=Nc2ccccc2CS1)c1ccc(F)cc1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone?
The InChIKey is IHAFHHFQMRPDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNOS2/c17-13-7-5-11(6-8-13)15(19)10-21-16-18-14-4-2-1-3-12(14)9-20-16/h1-8H,9-10H2.
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-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-(4-fluorophenyl)ethanone is sourced from PubChem (CID 8004844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).