5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid

C9H10N2O6S — CID 79886767

IUPAC5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCC1(C)C(=O)N(Cc2cc(C(=O)O)no2)S1(=O)=O
InChIInChI=1S/C9H10N2O6S/c1-9(2)8(14)11(18(9,15)16)4-5-3-6(7(12)13)10-17-5/h3H,4H2,1-2H3,(H,12,13)
InChIKeyIUXYAIYVEXEHKI-UHFFFAOYSA-N
MW274.25 g/mol
LogP-0.18
Rot. Bonds3

About 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid

5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 79886767) has the molecular formula C9H10N2O6S and a molecular weight of 274.25 g/mol. Its IUPAC name is 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID79886767
Molecular FormulaC9H10N2O6S
Molecular Weight274.25 g/mol
Exact Mass274.03
IUPAC Name5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCC1(C)C(=O)N(Cc2cc(C(=O)O)no2)S1(=O)=O
InChIInChI=1S/C9H10N2O6S/c1-9(2)8(14)11(18(9,15)16)4-5-3-6(7(12)13)10-17-5/h3H,4H2,1-2H3,(H,12,13)
InChIKeyIUXYAIYVEXEHKI-UHFFFAOYSA-N
XLogP-0.18
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid with MolForge

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Related Compounds

5-[(4-oxopiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397903
5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397337
5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397847
5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 62937964
5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 106670144
5-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 106548394
5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630382
5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 63271169
5-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 79937560
5-(piperazin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397942
5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397426
5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 55117077

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid (CID 79886767) is 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid is CC1(C)C(=O)N(Cc2cc(C(=O)O)no2)S1(=O)=O.
What is the InChIKey of 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is IUXYAIYVEXEHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6S/c1-9(2)8(14)11(18(9,15)16)4-5-3-6(7(12)13)10-17-5/h3H,4H2,1-2H3,(H,12,13).
What are the key properties of 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 274.25 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 79886767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).