5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

C14H12BrN3O4S — CID 167840991

IUPAC5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(-c3nscc3Br)n2)cc(OC)c1OC
InChIInChI=1S/C14H12BrN3O4S/c1-19-9-4-7(5-10(20-2)12(9)21-3)13-16-14(22-17-13)11-8(15)6-23-18-11/h4-6H,1-3H3
InChIKeyBOQPJDPRTBLEIA-UHFFFAOYSA-N
MW398.24 g/mol
LogP3.65
Rot. Bonds5

About 5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 167840991) has the molecular formula C14H12BrN3O4S and a molecular weight of 398.24 g/mol. Its IUPAC name is 5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID167840991
Molecular FormulaC14H12BrN3O4S
Molecular Weight398.24 g/mol
Exact Mass396.97
IUPAC Name5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(-c3nscc3Br)n2)cc(OC)c1OC
InChIInChI=1S/C14H12BrN3O4S/c1-19-9-4-7(5-10(20-2)12(9)21-3)13-16-14(22-17-13)11-8(15)6-23-18-11/h4-6H,1-3H3
InChIKeyBOQPJDPRTBLEIA-UHFFFAOYSA-N
XLogP3.65
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-phenyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 4544688
5-[1-(2-bromophenyl)-2,5-dimethylimidazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 118256420
3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 112572038
3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 667087
2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008116
4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine
CID 155517714
5-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 16804761
5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 20938065
3-[(3R)-oxolan-3-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 97444955
5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 847024
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 106950682
3-(3-methoxy-5-methyl-4-propan-2-yloxyphenyl)-5-phenyl-1,2,4-oxadiazole
CID 71094125

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (CID 167840991) is 5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2noc(-c3nscc3Br)n2)cc(OC)c1OC.
What is the InChIKey of 5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is BOQPJDPRTBLEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O4S/c1-19-9-4-7(5-10(20-2)12(9)21-3)13-16-14(22-17-13)11-8(15)6-23-18-11/h4-6H,1-3H3.
What are the key properties of 5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 398.24 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 167840991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).