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

C19H12Cl2N2O4S — CID 83285788

IUPAC[4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2cccc(Cl)c2Cl)c(-c2nc3ncccc3o2)c1
InChIInChI=1S/C19H12Cl2N2O4S/c1-11-7-8-14(27-28(24,25)16-6-2-4-13(20)17(16)21)12(10-11)19-23-18-15(26-19)5-3-9-22-18/h2-10H,1H3
InChIKeyXLCJZOXDYVWGOR-UHFFFAOYSA-N
MW435.29 g/mol
LogP5.27
Rot. Bonds4

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

[4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate (PubChem CID 83285788) has the molecular formula C19H12Cl2N2O4S and a molecular weight of 435.29 g/mol. Its IUPAC name is [4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
PubChem CID83285788
Molecular FormulaC19H12Cl2N2O4S
Molecular Weight435.29 g/mol
Exact Mass433.99
IUPAC Name[4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2cccc(Cl)c2Cl)c(-c2nc3ncccc3o2)c1
InChIInChI=1S/C19H12Cl2N2O4S/c1-11-7-8-14(27-28(24,25)16-6-2-4-13(20)17(16)21)12(10-11)19-23-18-15(26-19)5-3-9-22-18/h2-10H,1H3
InChIKeyXLCJZOXDYVWGOR-UHFFFAOYSA-N
XLogP5.27
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.29
LogP ≤ 55.27
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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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
The IUPAC name of [4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate (CID 83285788) is [4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate.
What is the SMILES notation for [4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
The canonical SMILES for [4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2cccc(Cl)c2Cl)c(-c2nc3ncccc3o2)c1.
What is the InChIKey of [4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
The InChIKey is XLCJZOXDYVWGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O4S/c1-11-7-8-14(27-28(24,25)16-6-2-4-13(20)17(16)21)12(10-11)19-23-18-15(26-19)5-3-9-22-18/h2-10H,1H3.
What are the key properties of [4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
[4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate has a molecular weight of 435.29 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate is sourced from PubChem (CID 83285788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).