2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole

C20H17N3O3S2 — CID 112787266

IUPAC2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2csc(-c3ccccc3OC)n2)o1
InChIInChI=1S/C20H17N3O3S2/c1-24-16-9-5-3-7-14(16)18-22-23-20(26-18)28-12-13-11-27-19(21-13)15-8-4-6-10-17(15)25-2/h3-11H,12H2,1-2H3
InChIKeyPYKKUFJPIALUHB-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.17
Rot. Bonds7

About 2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole

2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 112787266) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID112787266
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2csc(-c3ccccc3OC)n2)o1
InChIInChI=1S/C20H17N3O3S2/c1-24-16-9-5-3-7-14(16)18-22-23-20(26-18)28-12-13-11-27-19(21-13)15-8-4-6-10-17(15)25-2/h3-11H,12H2,1-2H3
InChIKeyPYKKUFJPIALUHB-UHFFFAOYSA-N
XLogP5.17
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 112787266) is 2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccccc1-c1nnc(SCc2csc(-c3ccccc3OC)n2)o1.
What is the InChIKey of 2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is PYKKUFJPIALUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-24-16-9-5-3-7-14(16)18-22-23-20(26-18)28-12-13-11-27-19(21-13)15-8-4-6-10-17(15)25-2/h3-11H,12H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 411.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 112787266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).