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

C19H13ClN2O5S — CID 83285585

IUPAC[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate
SMILESCOc1ccccc1S(=O)(=O)Oc1cc(Cl)ccc1-c1nc2ncccc2o1
InChIInChI=1S/C19H13ClN2O5S/c1-25-14-5-2-3-7-17(14)28(23,24)27-16-11-12(20)8-9-13(16)19-22-18-15(26-19)6-4-10-21-18/h2-11H,1H3
InChIKeyXJWLQKKLTLIKSC-UHFFFAOYSA-N
MW416.84 g/mol
LogP4.32
Rot. Bonds5

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

[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate (PubChem CID 83285585) has the molecular formula C19H13ClN2O5S and a molecular weight of 416.84 g/mol. Its IUPAC name is [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate.

Molecular Properties

Compound Name[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate
PubChem CID83285585
Molecular FormulaC19H13ClN2O5S
Molecular Weight416.84 g/mol
Exact Mass416.02
IUPAC Name[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate
SMILESCOc1ccccc1S(=O)(=O)Oc1cc(Cl)ccc1-c1nc2ncccc2o1
InChIInChI=1S/C19H13ClN2O5S/c1-25-14-5-2-3-7-17(14)28(23,24)27-16-11-12(20)8-9-13(16)19-22-18-15(26-19)6-4-10-21-18/h2-11H,1H3
InChIKeyXJWLQKKLTLIKSC-UHFFFAOYSA-N
XLogP4.32
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate?
The IUPAC name of [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate (CID 83285585) is [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate.
What is the SMILES notation for [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate?
The canonical SMILES for [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate is COc1ccccc1S(=O)(=O)Oc1cc(Cl)ccc1-c1nc2ncccc2o1.
What is the InChIKey of [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate?
The InChIKey is XJWLQKKLTLIKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O5S/c1-25-14-5-2-3-7-17(14)28(23,24)27-16-11-12(20)8-9-13(16)19-22-18-15(26-19)6-4-10-21-18/h2-11H,1H3.
What are the key properties of [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate?
[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate has a molecular weight of 416.84 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate is sourced from PubChem (CID 83285585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).