6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one

C15H12F2N2OS — CID 103851322

IUPAC6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCc3cc(F)cc(F)c3)cc2N1
InChIInChI=1S/C15H12F2N2OS/c16-10-3-9(4-11(17)5-10)7-18-12-1-2-14-13(6-12)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20)
InChIKeyZUFJITUVSSRQIS-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.62
Rot. Bonds3

About 6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one

6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 103851322) has the molecular formula C15H12F2N2OS and a molecular weight of 306.34 g/mol. Its IUPAC name is 6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one
PubChem CID103851322
Molecular FormulaC15H12F2N2OS
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCc3cc(F)cc(F)c3)cc2N1
InChIInChI=1S/C15H12F2N2OS/c16-10-3-9(4-11(17)5-10)7-18-12-1-2-14-13(6-12)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20)
InChIKeyZUFJITUVSSRQIS-UHFFFAOYSA-N
XLogP3.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 43723153
6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one
CID 60680899
6-(hexylamino)-4H-1,4-benzothiazin-3-one
CID 43229078
6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one
CID 115206766
6-(octylamino)-4H-1,4-benzothiazin-3-one
CID 43723115
6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 55024880
6-[(5-bromofuran-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 43723144
6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 104854013
6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one
CID 64830355
6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 62747639

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one (CID 103851322) is 6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(NCc3cc(F)cc(F)c3)cc2N1.
What is the InChIKey of 6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is ZUFJITUVSSRQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2OS/c16-10-3-9(4-11(17)5-10)7-18-12-1-2-14-13(6-12)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20).
What are the key properties of 6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one?
6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 306.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 103851322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).