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

C20H16BrN3O3S — CID 50838653

IUPAC3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2csc(Cc3nc(-c4ccc(Br)cc4)no3)n2)cc1OC
InChIInChI=1S/C20H16BrN3O3S/c1-25-16-8-5-13(9-17(16)26-2)15-11-28-19(22-15)10-18-23-20(24-27-18)12-3-6-14(21)7-4-12/h3-9,11H,10H2,1-2H3
InChIKeySNZGMIYIZCHKDV-UHFFFAOYSA-N
MW458.34 g/mol
LogP5.23
Rot. Bonds6

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

3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole (PubChem CID 50838653) has the molecular formula C20H16BrN3O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
PubChem CID50838653
Molecular FormulaC20H16BrN3O3S
Molecular Weight458.34 g/mol
Exact Mass457.01
IUPAC Name3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2csc(Cc3nc(-c4ccc(Br)cc4)no3)n2)cc1OC
InChIInChI=1S/C20H16BrN3O3S/c1-25-16-8-5-13(9-17(16)26-2)15-11-28-19(22-15)10-18-23-20(24-27-18)12-3-6-14(21)7-4-12/h3-9,11H,10H2,1-2H3
InChIKeySNZGMIYIZCHKDV-UHFFFAOYSA-N
XLogP5.23
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 53331379
5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 50838821
3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838705
5-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole
CID 50838707
3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838864
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 46339236
5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 18776288
5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 53331371
5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole
CID 53134251
5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 53331370
5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 50838837
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole (CID 50838653) is 3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole is COc1ccc(-c2csc(Cc3nc(-c4ccc(Br)cc4)no3)n2)cc1OC.
What is the InChIKey of 3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is SNZGMIYIZCHKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3S/c1-25-16-8-5-13(9-17(16)26-2)15-11-28-19(22-15)10-18-23-20(24-27-18)12-3-6-14(21)7-4-12/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole?
3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 458.34 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 50838653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).