ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate

C21H15ClN2O6S — CID 83282449

IUPACethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate
SMILESCCOC(=O)c1ccccc1S(=O)(=O)Oc1cc(Cl)ccc1-c1nc2ncccc2o1
InChIInChI=1S/C21H15ClN2O6S/c1-2-28-21(25)15-6-3-4-8-18(15)31(26,27)30-17-12-13(22)9-10-14(17)20-24-19-16(29-20)7-5-11-23-19/h3-12H,2H2,1H3
InChIKeyQNNFCCAJWANTBV-UHFFFAOYSA-N
MW458.88 g/mol
LogP4.49
Rot. Bonds6

About ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate

ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate (PubChem CID 83282449) has the molecular formula C21H15ClN2O6S and a molecular weight of 458.88 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate
PubChem CID83282449
Molecular FormulaC21H15ClN2O6S
Molecular Weight458.88 g/mol
Exact Mass458.03
IUPAC Nameethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate
SMILESCCOC(=O)c1ccccc1S(=O)(=O)Oc1cc(Cl)ccc1-c1nc2ncccc2o1
InChIInChI=1S/C21H15ClN2O6S/c1-2-28-21(25)15-6-3-4-8-18(15)31(26,27)30-17-12-13(22)9-10-14(17)20-24-19-16(29-20)7-5-11-23-19/h3-12H,2H2,1H3
InChIKeyQNNFCCAJWANTBV-UHFFFAOYSA-N
XLogP4.49
TPSA108.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate?
The IUPAC name of ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate (CID 83282449) is ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate.
What is the SMILES notation for ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate?
The canonical SMILES for ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate is CCOC(=O)c1ccccc1S(=O)(=O)Oc1cc(Cl)ccc1-c1nc2ncccc2o1.
What is the InChIKey of ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate?
The InChIKey is QNNFCCAJWANTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O6S/c1-2-28-21(25)15-6-3-4-8-18(15)31(26,27)30-17-12-13(22)9-10-14(17)20-24-19-16(29-20)7-5-11-23-19/h3-12H,2H2,1H3.
What are the key properties of ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate?
ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate has a molecular weight of 458.88 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]sulfonylbenzoate is sourced from PubChem (CID 83282449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).