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

C16H11F2NOS2 — CID 7633544

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone
SMILESO=C(CSC1=Nc2ccccc2CS1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2NOS2/c17-12-6-5-10(7-13(12)18)15(20)9-22-16-19-14-4-2-1-3-11(14)8-21-16/h1-7H,8-9H2
InChIKeyDHVCHXQSUBDTEH-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.82
Rot. Bonds3

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

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone (PubChem CID 7633544) has the molecular formula C16H11F2NOS2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone
PubChem CID7633544
Molecular FormulaC16H11F2NOS2
Molecular Weight335.40 g/mol
Exact Mass335.03
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone
SMILESO=C(CSC1=Nc2ccccc2CS1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2NOS2/c17-12-6-5-10(7-13(12)18)15(20)9-22-16-19-14-4-2-1-3-11(14)8-21-16/h1-7H,8-9H2
InChIKeyDHVCHXQSUBDTEH-UHFFFAOYSA-N
XLogP4.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone
CID 8004844
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
1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43413969
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 46670372
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 51087838
1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 60627076
1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801566
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone
CID 2084300
1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60626123

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone (CID 7633544) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone is O=C(CSC1=Nc2ccccc2CS1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone?
The InChIKey is DHVCHXQSUBDTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NOS2/c17-12-6-5-10(7-13(12)18)15(20)9-22-16-19-14-4-2-1-3-11(14)8-21-16/h1-7H,8-9H2.
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-difluorophenyl)ethanone has a molecular weight of 335.40 g/mol, XLogP of 4.82, 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-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 7633544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).