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

C19H14BrN3O2S — CID 50838821

IUPAC5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(Cc3nc(-c4ccc(Br)cc4)cs3)n2)cc1
InChIInChI=1S/C19H14BrN3O2S/c1-24-15-8-4-13(5-9-15)19-22-17(25-23-19)10-18-21-16(11-26-18)12-2-6-14(20)7-3-12/h2-9,11H,10H2,1H3
InChIKeyUTVOCLBIXPCIQS-UHFFFAOYSA-N
MW428.31 g/mol
LogP5.22
Rot. Bonds5

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

5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 50838821) has the molecular formula C19H14BrN3O2S and a molecular weight of 428.31 g/mol. Its IUPAC name is 5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID50838821
Molecular FormulaC19H14BrN3O2S
Molecular Weight428.31 g/mol
Exact Mass427.00
IUPAC Name5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(Cc3nc(-c4ccc(Br)cc4)cs3)n2)cc1
InChIInChI=1S/C19H14BrN3O2S/c1-24-15-8-4-13(5-9-15)19-22-17(25-23-19)10-18-21-16(11-26-18)12-2-6-14(20)7-3-12/h2-9,11H,10H2,1H3
InChIKeyUTVOCLBIXPCIQS-UHFFFAOYSA-N
XLogP5.22
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838653
5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 53331379
3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838864
5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 50838837
5-[(4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53035897
5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole
CID 53134251
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
CID 66379358
5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 53331370
5-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole
CID 50838707
3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838705
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
CID 30028427
5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53035927

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 50838821) is 5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(Cc3nc(-c4ccc(Br)cc4)cs3)n2)cc1.
What is the InChIKey of 5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is UTVOCLBIXPCIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O2S/c1-24-15-8-4-13(5-9-15)19-22-17(25-23-19)10-18-21-16(11-26-18)12-2-6-14(20)7-3-12/h2-9,11H,10H2,1H3.
What are the key properties of 5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 428.31 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 50838821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).