7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one

C13H15NO2S — CID 116994484

IUPAC7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)CSc2cc(C3(CO)CC3)ccc21
InChIInChI=1S/C13H15NO2S/c1-14-10-3-2-9(13(8-15)4-5-13)6-11(10)17-7-12(14)16/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyPNOQEZSASOBLIQ-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.78
Rot. Bonds2

About 7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one

7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 116994484) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one
PubChem CID116994484
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)CSc2cc(C3(CO)CC3)ccc21
InChIInChI=1S/C13H15NO2S/c1-14-10-3-2-9(13(8-15)4-5-13)6-11(10)17-7-12(14)16/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyPNOQEZSASOBLIQ-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one (CID 116994484) is 7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one is CN1C(=O)CSc2cc(C3(CO)CC3)ccc21.
What is the InChIKey of 7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is PNOQEZSASOBLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-14-10-3-2-9(13(8-15)4-5-13)6-11(10)17-7-12(14)16/h2-3,6,15H,4-5,7-8H2,1H3.
What are the key properties of 7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one?
7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 249.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 116994484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).