2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C24H20N2O4S — CID 71212395

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIInChI=1S/C24H20N2O4S/c1-27-20-9-6-18(7-10-20)17-4-2-16(3-5-17)15-31-24-26-25-23(30-24)19-8-11-21-22(14-19)29-13-12-28-21/h2-11,14H,12-13,15H2,1H3
InChIKeyZYDQWWRARYHYHC-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.48
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 71212395) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID71212395
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIInChI=1S/C24H20N2O4S/c1-27-20-9-6-18(7-10-20)17-4-2-16(3-5-17)15-31-24-26-25-23(30-24)19-8-11-21-22(14-19)29-13-12-28-21/h2-11,14H,12-13,15H2,1H3
InChIKeyZYDQWWRARYHYHC-UHFFFAOYSA-N
XLogP5.48
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 71212395) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is ZYDQWWRARYHYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-27-20-9-6-18(7-10-20)17-4-2-16(3-5-17)15-31-24-26-25-23(30-24)19-8-11-21-22(14-19)29-13-12-28-21/h2-11,14H,12-13,15H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 432.50 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71212395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).