5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole

C18H17N3O3S2 — CID 71783763

IUPAC5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(/C=C/c1ccccc1)N1CC(c2nc(Cc3cccs3)no2)C1
InChIInChI=1S/C18H17N3O3S2/c22-26(23,10-8-14-5-2-1-3-6-14)21-12-15(13-21)18-19-17(20-24-18)11-16-7-4-9-25-16/h1-10,15H,11-13H2/b10-8+
InChIKeyPCTMQAXQVGGVJE-CSKARUKUSA-N
MW387.49 g/mol
LogP3.12
Rot. Bonds6

About 5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole

5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 71783763) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID71783763
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(/C=C/c1ccccc1)N1CC(c2nc(Cc3cccs3)no2)C1
InChIInChI=1S/C18H17N3O3S2/c22-26(23,10-8-14-5-2-1-3-6-14)21-12-15(13-21)18-19-17(20-24-18)11-16-7-4-9-25-16/h1-10,15H,11-13H2/b10-8+
InChIKeyPCTMQAXQVGGVJE-CSKARUKUSA-N
XLogP3.12
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole (CID 71783763) is 5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole is O=S(=O)(/C=C/c1ccccc1)N1CC(c2nc(Cc3cccs3)no2)C1.
What is the InChIKey of 5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is PCTMQAXQVGGVJE-CSKARUKUSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c22-26(23,10-8-14-5-2-1-3-6-14)21-12-15(13-21)18-19-17(20-24-18)11-16-7-4-9-25-16/h1-10,15H,11-13H2/b10-8+.
What are the key properties of 5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole?
5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 387.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 71783763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).