2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid

C7H11NO4S — CID 131106295

IUPAC2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid
SMILESCC1CN(C(=O)C(=O)O)CCS1=O
InChIInChI=1S/C7H11NO4S/c1-5-4-8(2-3-13(5)12)6(9)7(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyQNFPAYWPLISQSO-UHFFFAOYSA-N
MW205.23 g/mol
LogP-0.95
Rot. Bonds

About 2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid

2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid (PubChem CID 131106295) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is 2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid
PubChem CID131106295
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid
SMILESCC1CN(C(=O)C(=O)O)CCS1=O
InChIInChI=1S/C7H11NO4S/c1-5-4-8(2-3-13(5)12)6(9)7(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyQNFPAYWPLISQSO-UHFFFAOYSA-N
XLogP-0.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-1-oxo-1,4-thiazinane-4-carboxylate
CID 131155373
3-(2-methyl-1-oxo-1,4-thiazinan-4-yl)butan-2-ol
CID 130666898
2-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-oxoacetic acid
CID 131106261
4-cyclobutyl-2-methyl-1,4-thiazinane 1-oxide
CID 130891121
2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid
CID 164644909
4-(azetidin-3-yl)-2-methyl-1,4-thiazinane 1-oxide
CID 130725335
4-[2-(bromomethyl)prop-2-enyl]-2-methyl-1,4-thiazinane 1-oxide
CID 130627712
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 81474906
1-(3,5-dimethylpiperidin-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 108520535
(3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride
CID 131182973
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 79189100
2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetic acid
CID 63175274

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid (CID 131106295) is 2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid is CC1CN(C(=O)C(=O)O)CCS1=O.
What is the InChIKey of 2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid?
The InChIKey is QNFPAYWPLISQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-5-4-8(2-3-13(5)12)6(9)7(10)11/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid?
2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid has a molecular weight of 205.23 g/mol, XLogP of -0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 131106295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).