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

C21H19N3O4S — CID 53331370

IUPAC5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c(-c2csc(Cc3nc(-c4ccccc4OC)no3)n2)c1
InChIInChI=1S/C21H19N3O4S/c1-25-13-8-9-18(27-3)15(10-13)16-12-29-20(22-16)11-19-23-21(24-28-19)14-6-4-5-7-17(14)26-2/h4-10,12H,11H2,1-3H3
InChIKeyDBCNARLKQSWXAX-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.48
Rot. Bonds7

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

5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 53331370) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID53331370
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c(-c2csc(Cc3nc(-c4ccccc4OC)no3)n2)c1
InChIInChI=1S/C21H19N3O4S/c1-25-13-8-9-18(27-3)15(10-13)16-12-29-20(22-16)11-19-23-21(24-28-19)14-6-4-5-7-17(14)26-2/h4-10,12H,11H2,1-3H3
InChIKeyDBCNARLKQSWXAX-UHFFFAOYSA-N
XLogP4.48
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 53331370) is 5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(OC)c(-c2csc(Cc3nc(-c4ccccc4OC)no3)n2)c1.
What is the InChIKey of 5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is DBCNARLKQSWXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-25-13-8-9-18(27-3)15(10-13)16-12-29-20(22-16)11-19-23-21(24-28-19)14-6-4-5-7-17(14)26-2/h4-10,12H,11H2,1-3H3.
What are the key properties of 5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 409.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53331370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).