2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one

C13H16N2OS — CID 116994528

IUPAC2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2cc(C3CCCN3)ccc2NC1=O
InChIInChI=1S/C13H16N2OS/c1-8-13(16)15-11-5-4-9(7-12(11)17-8)10-3-2-6-14-10/h4-5,7-8,10,14H,2-3,6H2,1H3,(H,15,16)
InChIKeyQQVJRWVLGNOVGL-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.54
Rot. Bonds1

About 2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one

2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one (PubChem CID 116994528) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one
PubChem CID116994528
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2cc(C3CCCN3)ccc2NC1=O
InChIInChI=1S/C13H16N2OS/c1-8-13(16)15-11-5-4-9(7-12(11)17-8)10-3-2-6-14-10/h4-5,7-8,10,14H,2-3,6H2,1H3,(H,15,16)
InChIKeyQQVJRWVLGNOVGL-UHFFFAOYSA-N
XLogP2.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one
CID 82279475
2,6,7-trimethyl-4H-1,4-benzothiazin-3-one
CID 84620961
1-methyl-5-pyrrolidin-2-yl-3H-indol-2-one
CID 82284941
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one
CID 71118759
2-methyl-4H-1,4-benzothiazin-3-one;propane
CID 143681564
7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116994582
1-methyl-6-pyrrolidin-2-yl-3,4-dihydroquinolin-2-one
CID 82288921
(2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine
CID 66519102
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol
CID 66518287
2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
CID 116994586
(2S)-2-(4-chloro-3-methylphenyl)pyrrolidine
CID 55253037

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one (CID 116994528) is 2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one is CC1Sc2cc(C3CCCN3)ccc2NC1=O.
What is the InChIKey of 2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one?
The InChIKey is QQVJRWVLGNOVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-13(16)15-11-5-4-9(7-12(11)17-8)10-3-2-6-14-10/h4-5,7-8,10,14H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one?
2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one has a molecular weight of 248.35 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116994528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).