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

C9H11NO5S — CID 115045543

IUPAC2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)Cc1coc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H11NO5S/c11-8(12)3-7-4-15-9(10-7)6-1-2-16(13,14)5-6/h4,6H,1-3,5H2,(H,11,12)
InChIKeyQTHQILYFEWALOZ-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.20
Rot. Bonds3

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

2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid (PubChem CID 115045543) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
PubChem CID115045543
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)Cc1coc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H11NO5S/c11-8(12)3-7-4-15-9(10-7)6-1-2-16(13,14)5-6/h4,6H,1-3,5H2,(H,11,12)
InChIKeyQTHQILYFEWALOZ-UHFFFAOYSA-N
XLogP0.20
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]propan-2-ol
CID 115082018
[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol
CID 115082131
2-[2-(oxan-4-yl)-1,3-oxazol-4-yl]acetic acid
CID 115027242
2-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]acetic acid
CID 115082868
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115082575
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115048591
2-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082683
2-[2-(oxan-2-yl)-1,3-oxazol-4-yl]acetic acid
CID 115027246
1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone
CID 115082603
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115083178
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 115337494

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid (CID 115045543) is 2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid is O=C(O)Cc1coc(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid?
The InChIKey is QTHQILYFEWALOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c11-8(12)3-7-4-15-9(10-7)6-1-2-16(13,14)5-6/h4,6H,1-3,5H2,(H,11,12).
What are the key properties of 2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid?
2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid has a molecular weight of 245.26 g/mol, XLogP of 0.20, 3 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-3-yl)-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 115045543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).