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

C10H13NO5S — CID 115083178

IUPAC2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)Cc1coc(CC2CCCS2(=O)=O)n1
InChIInChI=1S/C10H13NO5S/c12-10(13)4-7-6-16-9(11-7)5-8-2-1-3-17(8,14)15/h6,8H,1-5H2,(H,12,13)
InChIKeySSYTVMGIFGROEF-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.42
Rot. Bonds4

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

2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid (PubChem CID 115083178) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid
PubChem CID115083178
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)Cc1coc(CC2CCCS2(=O)=O)n1
InChIInChI=1S/C10H13NO5S/c12-10(13)4-7-6-16-9(11-7)5-8-2-1-3-17(8,14)15/h6,8H,1-5H2,(H,12,13)
InChIKeySSYTVMGIFGROEF-UHFFFAOYSA-N
XLogP0.42
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115083344
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115082575
3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine
CID 115083160
2-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]acetic acid
CID 115082868
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115083091
2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115078447
2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid
CID 174696491
1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078149
2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
CID 115045543
3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
CID 115088740
3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 115081735
2-[(1,1-dioxothiolan-2-yl)methyl]imidazo[1,2-a]pyridin-6-ol
CID 117129794

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid (CID 115083178) is 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid is O=C(O)Cc1coc(CC2CCCS2(=O)=O)n1.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid?
The InChIKey is SSYTVMGIFGROEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c12-10(13)4-7-6-16-9(11-7)5-8-2-1-3-17(8,14)15/h6,8H,1-5H2,(H,12,13).
What are the key properties of 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid?
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid has a molecular weight of 259.28 g/mol, XLogP of 0.42, 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-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 115083178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).