3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid

C8H11NO3S — CID 82058290

IUPAC3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid
SMILESCC1=CSCC(=O)N1CCC(=O)O
InChIInChI=1S/C8H11NO3S/c1-6-4-13-5-7(10)9(6)3-2-8(11)12/h4H,2-3,5H2,1H3,(H,11,12)
InChIKeyMMXXAFJHHHJDDO-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.90
Rot. Bonds3

About 3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid

3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid (PubChem CID 82058290) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid
PubChem CID82058290
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid
SMILESCC1=CSCC(=O)N1CCC(=O)O
InChIInChI=1S/C8H11NO3S/c1-6-4-13-5-7(10)9(6)3-2-8(11)12/h4H,2-3,5H2,1H3,(H,11,12)
InChIKeyMMXXAFJHHHJDDO-UHFFFAOYSA-N
XLogP0.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid
CID 82058283
3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid
CID 82058279
3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid
CID 82058263
ethyl 2-(3-oxo-5-phenyl-1,4-thiazin-4-yl)acetate
CID 56766415
3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
CID 159459878
5-methyl-4-propan-2-yl-1,4-thiazin-3-one
CID 135004329
3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid
CID 147847037
3-(3-hydroxy-2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 68832075
4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid
CID 149034564
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoic acid
CID 7058670
3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
CID 82346578
3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid
CID 119232485

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid?
The IUPAC name of 3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid (CID 82058290) is 3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid?
The canonical SMILES for 3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid is CC1=CSCC(=O)N1CCC(=O)O.
What is the InChIKey of 3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid?
The InChIKey is MMXXAFJHHHJDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-6-4-13-5-7(10)9(6)3-2-8(11)12/h4H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid?
3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid has a molecular weight of 201.25 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid is sourced from PubChem (CID 82058290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).