3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

C21H18N4O2S — CID 90047651

IUPAC3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1NCCC1Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C21H18N4O2S/c26-21-15(8-9-22-21)11-18-24-25-19(27-18)12-20-23-16-7-6-14(10-17(16)28-20)13-4-2-1-3-5-13/h1-7,10,15H,8-9,11-12H2,(H,22,26)
InChIKeyCOQOEEZFBISVAY-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.62
Rot. Bonds5

About 3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one (PubChem CID 90047651) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
PubChem CID90047651
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1NCCC1Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C21H18N4O2S/c26-21-15(8-9-22-21)11-18-24-25-19(27-18)12-20-23-16-7-6-14(10-17(16)28-20)13-4-2-1-3-5-13/h1-7,10,15H,8-9,11-12H2,(H,22,26)
InChIKeyCOQOEEZFBISVAY-UHFFFAOYSA-N
XLogP3.62
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one (CID 90047651) is 3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one is O=C1NCCC1Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1.
What is the InChIKey of 3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is COQOEEZFBISVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-21-15(8-9-22-21)11-18-24-25-19(27-18)12-20-23-16-7-6-14(10-17(16)28-20)13-4-2-1-3-5-13/h1-7,10,15H,8-9,11-12H2,(H,22,26).
What are the key properties of 3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 390.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 90047651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).