5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole

C13H11NO3S2 — CID 53238595

IUPAC5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3cccs3)nc2c1
InChIInChI=1S/C13H11NO3S2/c1-2-19(15,16)9-5-6-11-10(8-9)14-13(17-11)12-4-3-7-18-12/h3-8H,2H2,1H3
InChIKeyWXCZWAIOKAQMMQ-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.35
Rot. Bonds3

About 5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole

5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole (PubChem CID 53238595) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole
PubChem CID53238595
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Name5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3cccs3)nc2c1
InChIInChI=1S/C13H11NO3S2/c1-2-19(15,16)9-5-6-11-10(8-9)14-13(17-11)12-4-3-7-18-12/h3-8H,2H2,1H3
InChIKeyWXCZWAIOKAQMMQ-UHFFFAOYSA-N
XLogP3.35
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole (CID 53238595) is 5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(-c3cccs3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole?
The InChIKey is WXCZWAIOKAQMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S2/c1-2-19(15,16)9-5-6-11-10(8-9)14-13(17-11)12-4-3-7-18-12/h3-8H,2H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole?
5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole has a molecular weight of 293.37 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-thiophen-2-yl-1,3-benzoxazole is sourced from PubChem (CID 53238595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).