2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile

C10H7FN2OS — CID 84624047

IUPAC2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile
SMILESN#CCC1Sc2cc(F)ccc2NC1=O
InChIInChI=1S/C10H7FN2OS/c11-6-1-2-7-9(5-6)15-8(3-4-12)10(14)13-7/h1-2,5,8H,3H2,(H,13,14)
InChIKeyOVPHOBCSPKDSHR-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.15
Rot. Bonds1

About 2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile

2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile (PubChem CID 84624047) has the molecular formula C10H7FN2OS and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile
PubChem CID84624047
Molecular FormulaC10H7FN2OS
Molecular Weight222.24 g/mol
Exact Mass222.03
IUPAC Name2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile
SMILESN#CCC1Sc2cc(F)ccc2NC1=O
InChIInChI=1S/C10H7FN2OS/c11-6-1-2-7-9(5-6)15-8(3-4-12)10(14)13-7/h1-2,5,8H,3H2,(H,13,14)
InChIKeyOVPHOBCSPKDSHR-UHFFFAOYSA-N
XLogP2.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile
CID 84627750
2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 146579035
2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
CID 84621093
6-fluoro-2-[2-(methylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 84629701
N-(5-fluoro-2-methylphenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9211933
2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 134915498
7-fluoro-4H-1,2,4-benzothiadiazin-3-one
CID 57217365
3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
CID 84641670
2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one
CID 105356058
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9231906
2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
CID 116994586
N-[(4-fluorophenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41074229

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile?
The IUPAC name of 2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile (CID 84624047) is 2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile?
The canonical SMILES for 2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile is N#CCC1Sc2cc(F)ccc2NC1=O.
What is the InChIKey of 2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile?
The InChIKey is OVPHOBCSPKDSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2OS/c11-6-1-2-7-9(5-6)15-8(3-4-12)10(14)13-7/h1-2,5,8H,3H2,(H,13,14).
What are the key properties of 2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile?
2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile has a molecular weight of 222.24 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile is sourced from PubChem (CID 84624047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).