2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one

C24H19N3O2S — CID 45255809

IUPAC2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1C(Cc1ccccc1)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C24H19N3O2S/c28-24-19-13-7-8-14-21(19)30-27(24)20(15-17-9-3-1-4-10-17)23-26-25-22(29-23)16-18-11-5-2-6-12-18/h1-14,20H,15-16H2
InChIKeyJARGLXVLCBBTBN-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.87
Rot. Bonds6

About 2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one

2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one (PubChem CID 45255809) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one
PubChem CID45255809
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1C(Cc1ccccc1)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C24H19N3O2S/c28-24-19-13-7-8-14-21(19)30-27(24)20(15-17-9-3-1-4-10-17)23-26-25-22(29-23)16-18-11-5-2-6-12-18/h1-14,20H,15-16H2
InChIKeyJARGLXVLCBBTBN-UHFFFAOYSA-N
XLogP4.87
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one (CID 45255809) is 2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1C(Cc1ccccc1)c1nnc(Cc2ccccc2)o1.
What is the InChIKey of 2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one?
The InChIKey is JARGLXVLCBBTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c28-24-19-13-7-8-14-21(19)30-27(24)20(15-17-9-3-1-4-10-17)23-26-25-22(29-23)16-18-11-5-2-6-12-18/h1-14,20H,15-16H2.
What are the key properties of 2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one?
2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one has a molecular weight of 413.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 45255809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).