2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole

C15H14N2O3S — CID 58148146

IUPAC2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cnccc1-c1nc2cc(C)ccc2o1
InChIInChI=1S/C15H14N2O3S/c1-3-21(18,19)14-9-16-7-6-11(14)15-17-12-8-10(2)4-5-13(12)20-15/h4-9H,3H2,1-2H3
InChIKeyVFJDRKDGWMOWTK-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.99
Rot. Bonds3

About 2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole

2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole (PubChem CID 58148146) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole
PubChem CID58148146
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cnccc1-c1nc2cc(C)ccc2o1
InChIInChI=1S/C15H14N2O3S/c1-3-21(18,19)14-9-16-7-6-11(14)15-17-12-8-10(2)4-5-13(12)20-15/h4-9H,3H2,1-2H3
InChIKeyVFJDRKDGWMOWTK-UHFFFAOYSA-N
XLogP2.99
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole (CID 58148146) is 2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole is CCS(=O)(=O)c1cnccc1-c1nc2cc(C)ccc2o1.
What is the InChIKey of 2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole?
The InChIKey is VFJDRKDGWMOWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-3-21(18,19)14-9-16-7-6-11(14)15-17-12-8-10(2)4-5-13(12)20-15/h4-9H,3H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole?
2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole has a molecular weight of 302.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 58148146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).