2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid

C8H9NO4S2 — CID 115090585

IUPAC2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCCS2(=O)=O)s1
InChIInChI=1S/C8H9NO4S2/c10-8(11)5-4-9-7(14-5)6-2-1-3-15(6,12)13/h4,6H,1-3H2,(H,10,11)
InChIKeyWCJNOOSPLWDXFJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.09
Rot. Bonds2

About 2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid

2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 115090585) has the molecular formula C8H9NO4S2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID115090585
Molecular FormulaC8H9NO4S2
Molecular Weight247.30 g/mol
Exact Mass247.00
IUPAC Name2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCCS2(=O)=O)s1
InChIInChI=1S/C8H9NO4S2/c10-8(11)5-4-9-7(14-5)6-2-1-3-15(6,12)13/h4,6H,1-3H2,(H,10,11)
InChIKeyWCJNOOSPLWDXFJ-UHFFFAOYSA-N
XLogP1.09
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid (CID 115090585) is 2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C2CCCS2(=O)=O)s1.
What is the InChIKey of 2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is WCJNOOSPLWDXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S2/c10-8(11)5-4-9-7(14-5)6-2-1-3-15(6,12)13/h4,6H,1-3H2,(H,10,11).
What are the key properties of 2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid?
2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115090585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).