6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one

C13H13N3OS — CID 116856790

IUPAC6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one
SMILESCc1cc(-c2ccc3c(c2)NC(=O)CS3)n(C)n1
InChIInChI=1S/C13H13N3OS/c1-8-5-11(16(2)15-8)9-3-4-12-10(6-9)14-13(17)7-18-12/h3-6H,7H2,1-2H3,(H,14,17)
InChIKeyWCOYJKUZDZUWSY-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.44
Rot. Bonds1

About 6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one

6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one (PubChem CID 116856790) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one
PubChem CID116856790
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one
SMILESCc1cc(-c2ccc3c(c2)NC(=O)CS3)n(C)n1
InChIInChI=1S/C13H13N3OS/c1-8-5-11(16(2)15-8)9-3-4-12-10(6-9)14-13(17)7-18-12/h3-6H,7H2,1-2H3,(H,14,17)
InChIKeyWCOYJKUZDZUWSY-UHFFFAOYSA-N
XLogP2.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one
CID 84605862
6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one
CID 96668447
6-(5-amino-1,3-thiazol-4-yl)-4H-1,4-benzothiazin-3-one
CID 82486044
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116841577
5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 116856803
6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 55024880
6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one
CID 175960589
6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one
CID 43723176
5-(3-fluoro-4-methylphenyl)-1,3-dimethylpyrazole
CID 155276309
6-[2-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
CID 82476500

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one (CID 116856790) is 6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one is Cc1cc(-c2ccc3c(c2)NC(=O)CS3)n(C)n1.
What is the InChIKey of 6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one?
The InChIKey is WCOYJKUZDZUWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-8-5-11(16(2)15-8)9-3-4-12-10(6-9)14-13(17)7-18-12/h3-6H,7H2,1-2H3,(H,14,17).
What are the key properties of 6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one?
6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one has a molecular weight of 259.33 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116856790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).