[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate

C15H14N2O4S — CID 42813763

IUPAC[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccccc1-c1nc2ncccc2o1
InChIInChI=1S/C15H14N2O4S/c1-2-10-22(18,19)21-12-7-4-3-6-11(12)15-17-14-13(20-15)8-5-9-16-14/h3-9H,2,10H2,1H3
InChIKeyUKINIWSBJXMZGQ-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.01
Rot. Bonds5

About [2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate

[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate (PubChem CID 42813763) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is [2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate
PubChem CID42813763
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccccc1-c1nc2ncccc2o1
InChIInChI=1S/C15H14N2O4S/c1-2-10-22(18,19)21-12-7-4-3-6-11(12)15-17-14-13(20-15)8-5-9-16-14/h3-9H,2,10H2,1H3
InChIKeyUKINIWSBJXMZGQ-UHFFFAOYSA-N
XLogP3.01
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate
CID 83285585
[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate
CID 42669691
2-(3-chloro-2-ethylphenyl)-[1,3]oxazolo[4,5-b]pyridine
CID 151529982
2-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 58285138
1-[2-(2-methoxyphenyl)-[1,3]oxazolo[4,5-b]pyridin-7-yl]butan-1-one
CID 19990516
ethane;2-phenyl-[1,3]oxazolo[4,5-b]pyridine
CID 91297789
[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
CID 83290165
2-(2,5-dimethoxyphenyl)-[1,3]oxazolo[4,5-b]pyridine
CID 91684021
(3,5-dimethylphenyl) N-methyl-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate
CID 89377204
methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate
CID 122415167
sodium;(2-chlorophenyl) propane-1-sulfonate;hydride
CID 175539061
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-propoxybenzamide
CID 2275973

Frequently Asked Questions

What is the IUPAC name of [2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate?
The IUPAC name of [2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate (CID 42813763) is [2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate.
What is the SMILES notation for [2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate?
The canonical SMILES for [2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccccc1-c1nc2ncccc2o1.
What is the InChIKey of [2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate?
The InChIKey is UKINIWSBJXMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-2-10-22(18,19)21-12-7-4-3-6-11(12)15-17-14-13(20-15)8-5-9-16-14/h3-9H,2,10H2,1H3.
What are the key properties of [2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate?
[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate has a molecular weight of 318.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] propane-1-sulfonate is sourced from PubChem (CID 42813763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).