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

C18H9Cl3N2O4S — CID 83290165

IUPAC[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1cc(Cl)ccc1-c1nc2ncccc2o1)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H9Cl3N2O4S/c19-10-6-7-11(18-23-17-13(26-18)4-2-8-22-17)14(9-10)27-28(24,25)15-5-1-3-12(20)16(15)21/h1-9H
InChIKeyXNBMHJMAQZGBMA-UHFFFAOYSA-N
MW455.71 g/mol
LogP5.62
Rot. Bonds4

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

[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate (PubChem CID 83290165) has the molecular formula C18H9Cl3N2O4S and a molecular weight of 455.71 g/mol. Its IUPAC name is [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
PubChem CID83290165
Molecular FormulaC18H9Cl3N2O4S
Molecular Weight455.71 g/mol
Exact Mass453.93
IUPAC Name[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1cc(Cl)ccc1-c1nc2ncccc2o1)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H9Cl3N2O4S/c19-10-6-7-11(18-23-17-13(26-18)4-2-8-22-17)14(9-10)27-28(24,25)15-5-1-3-12(20)16(15)21/h1-9H
InChIKeyXNBMHJMAQZGBMA-UHFFFAOYSA-N
XLogP5.62
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.71
LogP ≤ 55.62
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

2-(4-Chlorophenyl)oxazolo(4,5-b)pyridine
CID 2984993
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 76328765
3,4-Dichloro-N-(3-[1,3]oxazolo[4,5-B]pyridin-2-ylphenyl)benzamide
CID 4543058
4-Methyl-2-{[1,3]oxazolo[4,5-B]pyridin-2-YL}phenyl 3-(trifluoromethyl)benzene-1-sulfonate
CID 45975603
4-Methyl-2-{[1,3]oxazolo[4,5-B]pyridin-2-YL}phenyl 4-fluorobenzene-1-sulfonate
CID 45975604
[5-Chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 45975606
5-Chloro-2-{[1,3]oxazolo[4,5-B]pyridin-2-YL}phenyl 4-fluorobenzene-1-sulfonate
CID 45975607
Ethyl 2-[(5-chloro-2-{[1,3]oxazolo[4,5-B]pyridin-2-YL}phenoxy)sulfonyl]benzoate
CID 83282449
4-Methyl-2-{[1,3]oxazolo[4,5-B]pyridin-2-YL}phenyl 2,3-dichlorobenzene-1-sulfonate
CID 83285788
5-Chloro-2-{[1,3]oxazolo[4,5-B]pyridin-2-YL}phenyl 2-(trifluoromethoxy)benzene-1-sulfonate
CID 83290166
2-[1,3]Oxazolo[4,5-b]pyridin-2-ylphenyl 3-(trifluoromethyl)-1-benzenesulfonate
CID 45975602
2-Methyl-6-{[1,3]oxazolo[4,5-B]pyridin-2-YL}phenyl 4-fluorobenzene-1-sulfonate
CID 45975605

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
The IUPAC name of [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate (CID 83290165) is [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate.
What is the SMILES notation for [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
The canonical SMILES for [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate is O=S(=O)(Oc1cc(Cl)ccc1-c1nc2ncccc2o1)c1cccc(Cl)c1Cl.
What is the InChIKey of [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
The InChIKey is XNBMHJMAQZGBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3N2O4S/c19-10-6-7-11(18-23-17-13(26-18)4-2-8-22-17)14(9-10)27-28(24,25)15-5-1-3-12(20)16(15)21/h1-9H.
What are the key properties of [5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate has a molecular weight of 455.71 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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] 2,3-dichlorobenzenesulfonate is sourced from PubChem (CID 83290165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).