2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid

C7H4N2O3S — CID 84666668

IUPAC2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=S)oc2n1
InChIInChI=1S/C7H4N2O3S/c10-6(11)4-2-1-3-5(8-4)12-7(13)9-3/h1-2H,(H,9,13)(H,10,11)
InChIKeySJIKGOXFSNPNOP-UHFFFAOYSA-N
MW196.19 g/mol
LogP1.58
Rot. Bonds1

About 2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid

2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid (PubChem CID 84666668) has the molecular formula C7H4N2O3S and a molecular weight of 196.19 g/mol. Its IUPAC name is 2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid
PubChem CID84666668
Molecular FormulaC7H4N2O3S
Molecular Weight196.19 g/mol
Exact Mass195.99
IUPAC Name2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=S)oc2n1
InChIInChI=1S/C7H4N2O3S/c10-6(11)4-2-1-3-5(8-4)12-7(13)9-3/h1-2H,(H,9,13)(H,10,11)
InChIKeySJIKGOXFSNPNOP-UHFFFAOYSA-N
XLogP1.58
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid (CID 84666668) is 2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2[nH]c(=S)oc2n1.
What is the InChIKey of 2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid?
The InChIKey is SJIKGOXFSNPNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3S/c10-6(11)4-2-1-3-5(8-4)12-7(13)9-3/h1-2H,(H,9,13)(H,10,11).
What are the key properties of 2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid?
2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid has a molecular weight of 196.19 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 84666668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).