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

C11H15NO5S — CID 115082575

IUPAC2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)Cc1coc(CC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H15NO5S/c13-11(14)6-9-7-17-10(12-9)5-8-1-3-18(15,16)4-2-8/h7-8H,1-6H2,(H,13,14)
InChIKeyALBFNDFLAXGUDG-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.67
Rot. Bonds4

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

2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid (PubChem CID 115082575) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid
PubChem CID115082575
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)Cc1coc(CC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H15NO5S/c13-11(14)6-9-7-17-10(12-9)5-8-1-3-18(15,16)4-2-8/h7-8H,1-6H2,(H,13,14)
InChIKeyALBFNDFLAXGUDG-UHFFFAOYSA-N
XLogP0.67
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115083178
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082531
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115082298
2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
CID 115045543
1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine
CID 115082501
2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid
CID 174696491
2-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]acetic acid
CID 115082868
1-[2-[(1-methylpiperidin-3-yl)methyl]-1,3-oxazol-4-yl]propan-2-one
CID 115083401
1-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-oxazol-4-yl]propan-2-one
CID 115082483
1-[2-(oxolan-3-ylmethyl)-1,3-oxazol-4-yl]propan-2-one
CID 115082311
3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115083344
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083491

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid (CID 115082575) is 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid is O=C(O)Cc1coc(CC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid?
The InChIKey is ALBFNDFLAXGUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c13-11(14)6-9-7-17-10(12-9)5-8-1-3-18(15,16)4-2-8/h7-8H,1-6H2,(H,13,14).
What are the key properties of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid?
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid has a molecular weight of 273.31 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 115082575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).