3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid

C12H11NO4S — CID 116994399

IUPAC3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid
SMILESO=C1CSc2cc(C3(C(=O)O)COC3)ccc2N1
InChIInChI=1S/C12H11NO4S/c14-10-4-18-9-3-7(1-2-8(9)13-10)12(11(15)16)5-17-6-12/h1-3H,4-6H2,(H,13,14)(H,15,16)
InChIKeyQLIDACVSQKKTGV-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.08
Rot. Bonds2

About 3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid

3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid (PubChem CID 116994399) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid
PubChem CID116994399
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid
SMILESO=C1CSc2cc(C3(C(=O)O)COC3)ccc2N1
InChIInChI=1S/C12H11NO4S/c14-10-4-18-9-3-7(1-2-8(9)13-10)12(11(15)16)5-17-6-12/h1-3H,4-6H2,(H,13,14)(H,15,16)
InChIKeyQLIDACVSQKKTGV-UHFFFAOYSA-N
XLogP1.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid (CID 116994399) is 3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid is O=C1CSc2cc(C3(C(=O)O)COC3)ccc2N1.
What is the InChIKey of 3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid?
The InChIKey is QLIDACVSQKKTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c14-10-4-18-9-3-7(1-2-8(9)13-10)12(11(15)16)5-17-6-12/h1-3H,4-6H2,(H,13,14)(H,15,16).
What are the key properties of 3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid?
3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid has a molecular weight of 265.29 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116994399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).