2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid

C10H9NO3S — CID 645976

IUPAC2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid
SMILESO=C(O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C10H9NO3S/c12-9-6-15-8-4-2-1-3-7(8)11(9)5-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKeyJLTWTIZTEXPRTI-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.21
Rot. Bonds2

About 2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid

2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid (PubChem CID 645976) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid
PubChem CID645976
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid
SMILESO=C(O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C10H9NO3S/c12-9-6-15-8-4-2-1-3-7(8)11(9)5-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKeyJLTWTIZTEXPRTI-UHFFFAOYSA-N
XLogP1.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid?
The IUPAC name of 2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid (CID 645976) is 2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid is O=C(O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of 2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid?
The InChIKey is JLTWTIZTEXPRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c12-9-6-15-8-4-2-1-3-7(8)11(9)5-10(13)14/h1-4H,5-6H2,(H,13,14).
What are the key properties of 2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid?
2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid has a molecular weight of 223.25 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid is sourced from PubChem (CID 645976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).