2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone

C22H21N3O8S2 — CID 2415806

IUPAC2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)nc2c1
InChIInChI=1S/C22H21N3O8S2/c1-5-35(27,28)13-6-7-16-14(10-13)23-22(32-16)34-11-15(26)21-25-24-20(33-21)12-8-17(29-2)19(31-4)18(9-12)30-3/h6-10H,5,11H2,1-4H3
InChIKeyCQRRZEIZYPNYGL-UHFFFAOYSA-N
MW519.56 g/mol
LogP3.67
Rot. Bonds10

About 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone (PubChem CID 2415806) has the molecular formula C22H21N3O8S2 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone
PubChem CID2415806
Molecular FormulaC22H21N3O8S2
Molecular Weight519.56 g/mol
Exact Mass519.08
IUPAC Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)nc2c1
InChIInChI=1S/C22H21N3O8S2/c1-5-35(27,28)13-6-7-16-14(10-13)23-22(32-16)34-11-15(26)21-25-24-20(33-21)12-8-17(29-2)19(31-4)18(9-12)30-3/h6-10H,5,11H2,1-4H3
InChIKeyCQRRZEIZYPNYGL-UHFFFAOYSA-N
XLogP3.67
TPSA143.85 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone?
The IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone (CID 2415806) is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone.
What is the SMILES notation for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone?
The canonical SMILES for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone is CCS(=O)(=O)c1ccc2oc(SCC(=O)c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)nc2c1.
What is the InChIKey of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone?
The InChIKey is CQRRZEIZYPNYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O8S2/c1-5-35(27,28)13-6-7-16-14(10-13)23-22(32-16)34-11-15(26)21-25-24-20(33-21)12-8-17(29-2)19(31-4)18(9-12)30-3/h6-10H,5,11H2,1-4H3.
What are the key properties of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone?
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone has a molecular weight of 519.56 g/mol, XLogP of 3.67, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone is sourced from PubChem (CID 2415806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).