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

C9H13NO3S — CID 22284288

IUPAC2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid
SMILESCC(C)C1SC=CN(CC(=O)O)C1=O
InChIInChI=1S/C9H13NO3S/c1-6(2)8-9(13)10(3-4-14-8)5-7(11)12/h3-4,6,8H,5H2,1-2H3,(H,11,12)
InChIKeyBIOTZGQPCLCOMZ-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.14
Rot. Bonds3

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

2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid (PubChem CID 22284288) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid
PubChem CID22284288
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid
SMILESCC(C)C1SC=CN(CC(=O)O)C1=O
InChIInChI=1S/C9H13NO3S/c1-6(2)8-9(13)10(3-4-14-8)5-7(11)12/h3-4,6,8H,5H2,1-2H3,(H,11,12)
InChIKeyBIOTZGQPCLCOMZ-UHFFFAOYSA-N
XLogP1.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid?
The IUPAC name of 2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid (CID 22284288) is 2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid is CC(C)C1SC=CN(CC(=O)O)C1=O.
What is the InChIKey of 2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid?
The InChIKey is BIOTZGQPCLCOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-6(2)8-9(13)10(3-4-14-8)5-7(11)12/h3-4,6,8H,5H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid?
2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid has a molecular weight of 215.27 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2-propan-2-yl-1,4-thiazin-4-yl)acetic acid is sourced from PubChem (CID 22284288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).