2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid

C12H12N2O3S — CID 114218176

IUPAC2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid
SMILESCC1(c2nc3nc(C(=O)O)ccc3o2)CCCS1
InChIInChI=1S/C12H12N2O3S/c1-12(5-2-6-18-12)11-14-9-8(17-11)4-3-7(13-9)10(15)16/h3-4H,2,5-6H2,1H3,(H,15,16)
InChIKeyAASQLQVJIPAPAN-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.66
Rot. Bonds2

About 2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid

2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 114218176) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid
PubChem CID114218176
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid
SMILESCC1(c2nc3nc(C(=O)O)ccc3o2)CCCS1
InChIInChI=1S/C12H12N2O3S/c1-12(5-2-6-18-12)11-14-9-8(17-11)4-3-7(13-9)10(15)16/h3-4H,2,5-6H2,1H3,(H,15,16)
InChIKeyAASQLQVJIPAPAN-UHFFFAOYSA-N
XLogP2.66
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 81450171
3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 81452965
2-(3,3-difluorocyclopentyl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid
CID 114226799
2-(oxan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid
CID 114218201
1-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 81452795
2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid
CID 115028323
2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole
CID 81452666
2-(2,2,2-trifluoroethoxymethyl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid
CID 114218204
6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457863
1-[3-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 130642311
5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 81452050
benzene;europium;1,10-phenanthroline-2,9-dicarboxylic acid
CID 161453399

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid (CID 114218176) is 2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid is CC1(c2nc3nc(C(=O)O)ccc3o2)CCCS1.
What is the InChIKey of 2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is AASQLQVJIPAPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-12(5-2-6-18-12)11-14-9-8(17-11)4-3-7(13-9)10(15)16/h3-4H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid?
2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 114218176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).