2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone

C20H15N3O4S2 — CID 58302683

IUPAC2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone
SMILESO=C(Cc1nnc(S(=O)(=O)Cc2ccccc2)s1)c1ccccc1-c1cocn1
InChIInChI=1S/C20H15N3O4S2/c24-18(16-9-5-4-8-15(16)17-11-27-13-21-17)10-19-22-23-20(28-19)29(25,26)12-14-6-2-1-3-7-14/h1-9,11,13H,10,12H2
InChIKeyLEBHDWCVTWHJIM-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.59
Rot. Bonds7

About 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone

2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone (PubChem CID 58302683) has the molecular formula C20H15N3O4S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone
PubChem CID58302683
Molecular FormulaC20H15N3O4S2
Molecular Weight425.49 g/mol
Exact Mass425.05
IUPAC Name2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone
SMILESO=C(Cc1nnc(S(=O)(=O)Cc2ccccc2)s1)c1ccccc1-c1cocn1
InChIInChI=1S/C20H15N3O4S2/c24-18(16-9-5-4-8-15(16)17-11-27-13-21-17)10-19-22-23-20(28-19)29(25,26)12-14-6-2-1-3-7-14/h1-9,11,13H,10,12H2
InChIKeyLEBHDWCVTWHJIM-UHFFFAOYSA-N
XLogP3.59
TPSA103.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone?
The IUPAC name of 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone (CID 58302683) is 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone?
The canonical SMILES for 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone is O=C(Cc1nnc(S(=O)(=O)Cc2ccccc2)s1)c1ccccc1-c1cocn1.
What is the InChIKey of 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone?
The InChIKey is LEBHDWCVTWHJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S2/c24-18(16-9-5-4-8-15(16)17-11-27-13-21-17)10-19-22-23-20(28-19)29(25,26)12-14-6-2-1-3-7-14/h1-9,11,13H,10,12H2.
What are the key properties of 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone?
2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone has a molecular weight of 425.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-oxazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 58302683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).