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

C10H9NO3S — CID 4068012

IUPAC2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid
SMILESO=C(O)CC1Nc2ccccc2SC1=O
InChIInChI=1S/C10H9NO3S/c12-9(13)5-7-10(14)15-8-4-2-1-3-6(8)11-7/h1-4,7,11H,5H2,(H,12,13)
InChIKeyYZFNALPXZCDHGG-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.57
Rot. Bonds2

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

2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid (PubChem CID 4068012) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid
PubChem CID4068012
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid
SMILESO=C(O)CC1Nc2ccccc2SC1=O
InChIInChI=1S/C10H9NO3S/c12-9(13)5-7-10(14)15-8-4-2-1-3-6(8)11-7/h1-4,7,11H,5H2,(H,12,13)
InChIKeyYZFNALPXZCDHGG-UHFFFAOYSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The IUPAC name of 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid (CID 4068012) is 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid.
What is the SMILES notation for 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The canonical SMILES for 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid is O=C(O)CC1Nc2ccccc2SC1=O.
What is the InChIKey of 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The InChIKey is YZFNALPXZCDHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c12-9(13)5-7-10(14)15-8-4-2-1-3-6(8)11-7/h1-4,7,11H,5H2,(H,12,13).
What are the key properties of 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid?
2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid has a molecular weight of 223.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid is sourced from PubChem (CID 4068012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).