2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid

C10H13NO5S — CID 115048465

IUPAC2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
SMILESCC1(c2nc(CC(=O)O)co2)CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO5S/c1-10(2-3-17(14,15)6-10)9-11-7(5-16-9)4-8(12)13/h5H,2-4,6H2,1H3,(H,12,13)
InChIKeyGRRPIDXZCZDHSC-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.38
Rot. Bonds3

About 2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid

2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid (PubChem CID 115048465) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
PubChem CID115048465
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
SMILESCC1(c2nc(CC(=O)O)co2)CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO5S/c1-10(2-3-17(14,15)6-10)9-11-7(5-16-9)4-8(12)13/h5H,2-4,6H2,1H3,(H,12,13)
InChIKeyGRRPIDXZCZDHSC-UHFFFAOYSA-N
XLogP0.38
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid (CID 115048465) is 2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid is CC1(c2nc(CC(=O)O)co2)CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid?
The InChIKey is GRRPIDXZCZDHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-10(2-3-17(14,15)6-10)9-11-7(5-16-9)4-8(12)13/h5H,2-4,6H2,1H3,(H,12,13).
What are the key properties of 2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid?
2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid has a molecular weight of 259.28 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 115048465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).