2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole

C18H15N3O3S — CID 18135962

IUPAC2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole
SMILESCCOc1ccccc1-c1noc(CSc2nc3ccccc3o2)n1
InChIInChI=1S/C18H15N3O3S/c1-2-22-14-9-5-3-7-12(14)17-20-16(24-21-17)11-25-18-19-13-8-4-6-10-15(13)23-18/h3-10H,2,11H2,1H3
InChIKeyCSEQVXDNPLYKLO-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.57
Rot. Bonds6

About 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole

2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 18135962) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole
PubChem CID18135962
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole
SMILESCCOc1ccccc1-c1noc(CSc2nc3ccccc3o2)n1
InChIInChI=1S/C18H15N3O3S/c1-2-22-14-9-5-3-7-12(14)17-20-16(24-21-17)11-25-18-19-13-8-4-6-10-15(13)23-18/h3-10H,2,11H2,1H3
InChIKeyCSEQVXDNPLYKLO-UHFFFAOYSA-N
XLogP4.57
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole (CID 18135962) is 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole is CCOc1ccccc1-c1noc(CSc2nc3ccccc3o2)n1.
What is the InChIKey of 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is CSEQVXDNPLYKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-2-22-14-9-5-3-7-12(14)17-20-16(24-21-17)11-25-18-19-13-8-4-6-10-15(13)23-18/h3-10H,2,11H2,1H3.
What are the key properties of 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole?
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 353.40 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 18135962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).